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359-83-1 分子结构
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(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

ChemBase编号:534
分子式:C19H27NO
平均质量:285.42378
单一同位素质量:285.20926449
SMILES和InChIs

SMILES:
[C@@]12(c3cc(ccc3C[C@H]([C@@H]1C)N(CC2)CC=C(C)C)O)C
Canonical SMILES:
CC(=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C
InChI:
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
InChIKey:
VOKSWYLNZZRQPF-GDIGMMSISA-N

引用这个纪录

CBID:534 http://www.chembase.cn/molecule-534.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
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol
IUPAC传统名
pentazocine
商标名
Fortalgesic
Fortalin
Fortral
Liticon
Pentagin
Soseton
Sosigon
Talwan
别名
L-pentazocine
Pentazocaine
Pentazocin
Pentazocine
CAS号
359-83-1
PubChem SID
160963997
46506363
PubChem CID
441278

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 DB00652 external link
PubChem 441278 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 10.421619  质子受体
质子供体 LogD (pH = 5.5) 0.8584462 
LogD (pH = 7.4) 1.9896134  Log P 3.89362 
摩尔折射率 89.7993 cm3 极化性 34.580894 Å3
极化表面积 23.47 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 4.44  LOG S -3.37 
溶解度 1.22e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
3.7 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00652 external link
Item Information
Drug Groups approved
Description The first mixed agonist-antagonist analgesic to be marketed. It is an agonist at the kappa and sigma opioid receptors and has a weak antagonist action at the mu receptor. (From AMA Drug Evaluations Annual, 1991, p97)
Indication For the relief of moderate to severe pain.
Pharmacology Pentazocine is a potent analgesic which when administered orally in a 50 mg dose appears equivalent in analgesic effect to 60 mg (1 grain) of codeine. Onset of significant analgesia usually occurs between 15 and 30 minutes after oral administration, and duration of action is usually three hours or longer. Onset and duration of action and the degree of pain relief are related both to dose and the severity of pretreatment pain. Pentazocine weakly antagonizes the analgesic effects of morphine and meperidine; in addition, it produces incomplete reversal of cardiovascular, respiratory, and behavioral depression induced by morphine and meperidine. Pentazocine has about 1/50 the antagonistic activity of nalorphine. It also has sedative activity.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption Well absorbed from the gastro-intestinal tract.
Half Life 2 to 3 hours
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

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专利

专利

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