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53648-55-8 分子结构
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(1R,9S)-15-amino-1-methyltricyclo[7.5.1.0^{2,7}]pentadeca-2(7),3,5-trien-4-ol

ChemBase编号:1079
分子式:C16H23NO
平均质量:245.35992
单一同位素质量:245.17796436
SMILES和InChIs

SMILES:
Oc1cc2[C@@]3(C(N)[C@H](Cc2cc1)CCCCC3)C
Canonical SMILES:
Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)C1N
InChI:
InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15?,16+/m0/s1
InChIKey:
VTMVHDZWSFQSQP-ZDKIRESNSA-N

引用这个纪录

CBID:1079 http://www.chembase.cn/molecule-1079.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,9S)-15-amino-1-methyltricyclo[7.5.1.0^{2,7}]pentadeca-2(7),3,5-trien-4-ol
IUPAC传统名
dezocine
商标名
Dalgan
别名
Dezocina [INN-Spanish]
Dezocinum [INN-Latin]
Dezocine
CAS号
53648-55-8
PubChem SID
160964542
PubChem CID
40841

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 DB01209 external link
PubChem 40841 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 10.426797  质子受体
质子供体 LogD (pH = 5.5) 0.59708244 
LogD (pH = 7.4) 1.3117145  Log P 3.2300963 
摩尔折射率 74.1902 cm3 极化性 29.278252 Å3
极化表面积 46.25 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.77  LOG S -4.24 
溶解度 1.40e-02 g/l 

分子性质

分子性质

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

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB01209 external link
Item Information
Drug Groups approved
Description Dezocine is a partial opiate drug and is used for pain management. Dezocine is a very effective alternative to fentanyl when administered during outpatient laparoscopy, although is associated with an increased incidence of postoperative nausea.
Indication Indicated in the treatment of moderate to severe pain.
Pharmacology Dezocine is a parenteral narcotic analgesic possessing both agonist and antagonist activity. It is similar to morphine with respect to analgesic potency and onset and duration of action. The narcotic antagonist activity is greater than that of pentazocine.
Toxicity Symptoms of overdose include cold and clammy skin, confusion, nervousness, or severe restlessness, convulsions (seizures), severe dizziness, severe drowsiness, low blood pressure, pinpoint pupils of eyes, slow heartbeat, slow or troubled breathing and severe weakness.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic, via conjugation (glucuronidation).
Absorption Rapid and complete following intramuscular administration.
Half Life Elimination half-life following intramuscular administration averages 2.2 hours. Elimination half-life following a 5mg intravenous dose averages 1.7 to 2.6 hours (range 0.6 to 4.4 hours) while a 10mg dose averages 2.4 to 2.6 hours (range 1.2 to 7.4 hours). In patients with hepatic cirrhosis, the half-life is increased by 30 to 50%.

参考文献

参考文献

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专利

专利

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