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76-99-3 分子结构
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6-(dimethylamino)-4,4-diphenylheptan-3-one

ChemBase编号:217
分子式:C21H27NO
平均质量:309.44518
单一同位素质量:309.20926449
SMILES和InChIs

SMILES:
O=C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC
Canonical SMILES:
CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C
InChI:
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
InChIKey:
USSIQXCVUWKGNF-UHFFFAOYSA-N

引用这个纪录

CBID:217 http://www.chembase.cn/molecule-217.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
6-(dimethylamino)-4,4-diphenylheptan-3-one
IUPAC传统名
methadone
商标名
(+/-)-Tussal
Adanon
Adanon hydrochloride
Adolan
Algidon
Algolysin
Algovetin
Althose hydrochloride
Amidon
Amidone
Biscuits
Butalgin
Depridol
Diaminon
Diaminon hydrochloride
Dollies
Dolly
Dolofin hydrochloride
Dolohepton
Dolophin
Dolophin hydrochloride
Dolophine
Dolophine HCL
Fenadon
Fenadone
Heptadon
Heptadone
Heptanon
Ketalgin
Ketalgin hydrochloride
Mecodin
Mephenon
Methadone HCL Intensol
Methadone M
Methadose
Methaquaione
Miadone
Moheptan
Phenadone
Physeptone
Polamidon
Polamidone
Tussol
Westadone
别名
(+/-)-Methadone
(+/-)-Methadone hydrochloride
DL-Methadone hydrochloride
dl-Methadone
Methadone HCL
Methadone hydrochloride
Methadon
Phenadone hydrochloride
Methadone
CAS号
76-99-3
PubChem SID
46505722
160963680
PubChem CID
4095

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB00333 external link
PubChem 4095 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 18.780819  质子受体
质子供体 LogD (pH = 5.5) 1.7526444 
LogD (pH = 7.4) 3.2887921  Log P 5.0071716 
摩尔折射率 97.2689 cm3 极化性 38.16956 Å3
极化表面积 20.31 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 4.14  LOG S -4.72 
溶解度 5.90e-03 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
3.93 [HANSCH,C ET AL. (1995)] expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00333 external link
Item Information
Drug Groups approved
Description A synthetic opioid that is used as the hydrochloride. It is an opioid analgesic that is primarily a mu-opioid agonist. It has actions and uses similar to those of morphine. It also has a depressant action on the cough center and may be given to control intractable cough associated with terminal lung cancer. Methadone is also used as part of the treatment of dependence on opioid drugs, although prolonged use of methadone itself may result in dependence. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1082-3)
Indication For the treatment of dry cough, drug withdrawal syndrome, opioid type drug dependence, and pain.
Pharmacology Methadone is a synthetic opioid analgesic with multiple actions quantitatively similar to those at morphine, the most prominent of which involve the central nervous system and organs composed of smooth muscle. However, Methadone is more active and more toxic than morphine. Methadone is indicated for relief of severe pain, for detoxification treatment of narcotic addiction, and for temporary maintenance treatment of narcotic addiction. The principal actions of therapeutic value are analgesia and sedation and detoxification or temporary maintenance in narcotic addiction. The Methadone abstinence syndrome, although qualitatively similar to that of morphine, differs in that the onset is slower, the course is more prolonged, and the symptoms are less severe.
Toxicity In severe overdosage, particularly by the intravenous route, apnea, circulatory collapse, cardiac arrest, and death may occur.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic. Cytochrome P450 enzymes, primarily CYP3A4, CYP2B6, and CYP2C19 and to a lesser extent CYP2C9 and CYP2D6, are responsible for conversion of methadone to EDDP and other inactive metabolites, which are excreted mainly in the urine.
Absorption Well absorbed following oral administration. The bioavailability of methadone ranges between 36 to 100%.
Half Life 24-36 hours
Protein Binding In plasma, methadone is predominantly bound to α1-acid glycoprotein (85% to 90%).
Elimination The elimination of methadone is mediated by extensive biotransformation, followed by renal and fecal excretion.
Unmetabolized methadone and its metabolites are excreted in urine to a variable degree.
Distribution * 1.0 to 8.0 L/kg
Clearance * 1.4 to 126 L/h
References
Kell MJ: Utilization of plasma and urine methadone concentrations to optimize treatment in maintenance clinics: I. Measurement techniques for a clinical setting. J Addict Dis. 1994;13(1):5-26. [Pubmed]
Eap CB, Buclin T, Baumann P: Interindividual variability of the clinical pharmacokinetics of methadone: implications for the treatment of opioid dependence. Clin Pharmacokinet. 2002;41(14):1153-93. [Pubmed]
Joseph H, Stancliff S, Langrod J: Methadone maintenance treatment (MMT): a review of historical and clinical issues. Mt Sinai J Med. 2000 Oct-Nov;67(5-6):347-64. [Pubmed]
Connock M, Juarez-Garcia A, Jowett S, Frew E, Liu Z, Taylor RJ, Fry-Smith A, Day E, Lintzeris N, Roberts T, Burls A, Taylor RS: Methadone and buprenorphine for the management of opioid dependence: a systematic review and economic evaluation. Health Technol Assess. 2007 Mar;11(9):1-171, iii-iv. [Pubmed]
Donny EC, Brasser SM, Bigelow GE, Stitzer ML, Walsh SL: Methadone doses of 100 mg or greater are more effective than lower doses at suppressing heroin self-administration in opioid-dependent volunteers. Addiction. 2005 Oct;100(10):1496-509. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Kell MJ: Utilization of plasma and urine methadone concentrations to optimize treatment in maintenance clinics: I. Measurement techniques for a clinical setting. J Addict Dis. 1994;13(1):5-26. Pubmed
  • Eap CB, Buclin T, Baumann P: Interindividual variability of the clinical pharmacokinetics of methadone: implications for the treatment of opioid dependence. Clin Pharmacokinet. 2002;41(14):1153-93. Pubmed
  • Joseph H, Stancliff S, Langrod J: Methadone maintenance treatment (MMT): a review of historical and clinical issues. Mt Sinai J Med. 2000 Oct-Nov;67(5-6):347-64. Pubmed
  • Connock M, Juarez-Garcia A, Jowett S, Frew E, Liu Z, Taylor RJ, Fry-Smith A, Day E, Lintzeris N, Roberts T, Burls A, Taylor RS: Methadone and buprenorphine for the management of opioid dependence: a systematic review and economic evaluation. Health Technol Assess. 2007 Mar;11(9):1-171, iii-iv. Pubmed
  • Donny EC, Brasser SM, Bigelow GE, Stitzer ML, Walsh SL: Methadone doses of 100 mg or greater are more effective than lower doses at suppressing heroin self-administration in opioid-dependent volunteers. Addiction. 2005 Oct;100(10):1496-509. Pubmed
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专利

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