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36507-48-9 分子结构
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tert-butyl[(2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine

ChemBase编号:1186
分子式:C18H29NO2
平均质量:291.42836
单一同位素质量:291.21982917
SMILES和InChIs

SMILES:
O(c1c(C2CCCC2)cccc1)C[C@@H](O)CNC(C)(C)C
Canonical SMILES:
O[C@H](COc1ccccc1C1CCCC1)CNC(C)(C)C
InChI:
InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKey:
KQXKVJAGOJTNJS-HNNXBMFYSA-N

引用这个纪录

CBID:1186 http://www.chembase.cn/molecule-1186.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
tert-butyl[(2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine
IUPAC传统名
penbutolol
商标名
Betapressin
Levatol
Levatolol
Lobeta
Paginol
别名
Penbutolol sulfate
Penbutolol
CAS号
36507-48-9
PubChem SID
160964648
46504929
PubChem CID
37464

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 DB01359 external link
PubChem 37464 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 14.087582  质子受体
质子供体 LogD (pH = 5.5) 0.34295705 
LogD (pH = 7.4) 1.2368405  Log P 3.5452163 
摩尔折射率 86.6043 cm3 极化性 34.45551 Å3
极化表面积 41.49 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.84  LOG S -4.14 
溶解度 2.12e-02 g/l 

分子性质

分子性质

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

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB01359 external link
Item Information
Drug Groups approved
Description Penbutolol is a medication in the class of beta blockers, used in the treatment of high blood pressure. [Wikipedia]
Indication Used in the treatment of high blood pressure.
Pharmacology Penbutolol is a non-selective beta blocker. Beta-blockers work by affecting the response to some nerve impulses in certain parts of the body. As a result, they decrease the heart's need for blood and oxygen by reducing its workload. They also help the heart to beat more regularly.
Toxicity Symptoms of overdose include drowsiness, vertigo, headache, and atriventricular block.
Affected Organisms
Humans and other mammals
Biotransformation Metabolized in the liver by hydroxylation and glucuroconjugation forming a glucuronide metabolite and a semi-active 4-hydroxy metabolite.
Absorption Oral bioavailability is 90%.
Half Life Phase 1: 2.5 hours; phase 2: 24 hours
Protein Binding 80-98% bound to plasma proteins.
Elimination The metabolites are excreted principally in the urine.
External Links
Wikipedia
Drugs.com

参考文献

参考文献

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专利

专利

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