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674-38-4 分子结构
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1-(trimethylazaniumyl)propan-2-yl carbamate

ChemBase编号:892
分子式:C7H17N2O2+
平均质量:161.22208
单一同位素质量:161.12900279
SMILES和InChIs

SMILES:
O(C(C[N+](C)(C)C)C)C(=O)N
Canonical SMILES:
CC(C[N+](C)(C)C)OC(=O)N
InChI:
InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
InChIKey:
NZUPCNDJBJXXRF-UHFFFAOYSA-O

引用这个纪录

CBID:892 http://www.chembase.cn/molecule-892.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
1-(trimethylazaniumyl)propan-2-yl carbamate
IUPAC传统名
carbamyl-β-methylcholine
bethanechol
商标名
Duvoid
Mechotane
Mechothane
Mecothane
Mictone
Mictrol
Myocholine
Myotonachol
Myotonine Chloride
Urabeth
Urecholine
Urecholine Chloride
Uro-Carb
别名
Amidopropyldimethylbetaine
Beta-Methyl Carbachol Chloride
Besacholine
Bethaine Choline Chloride
Bethanechol Chloride
BTC
Carbamylmethylcholine Chloride
Bethanechol
2-[(aminocarbonyl)oxy]- ''N'',''N'',''N''-trimethyl- 1-propanaminium
CAS号
674-38-4
PubChem SID
160964355
46507707
PubChem CID
2370
CHEBI ID
3084
ATC码
N07AB02
CHEMBL
1482
Chemspider ID
2280
DrugBank ID
DB01019
IUPHAR配体索引
297
KEGG ID
C06850
美国药典/FDA物质标识码
004F72P8F4
维基百科标题
Bethanechol
Medline Plus
a682849

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 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 15.340623  质子受体
质子供体 LogD (pH = 5.5) -4.138114 
LogD (pH = 7.4) -4.1381025  Log P -4.1381145 
摩尔折射率 54.441 cm3 极化性 17.012852 Å3
极化表面积 52.32 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -2.79  LOG S -2.8 
溶解度 3.11e-01 g/l 

分子性质

分子性质

理化性质 药理学性质 生物活性(PubChem)
溶解度
10 mg/mL (chloride salt) expand 查看数据来源
给药途径
Oral, subcutaneous expand 查看数据来源
妊娠期药物分类
C (US) expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia
DrugBank -  DB01019 external link
Item Information
Drug Groups approved
Description Bethanechol is a synthetic ester structurally and pharmacologically related to acetylcholine. A slowly hydrolyzed muscarinic agonist with no nicotinic effects, bethanechol is generally used to increase smooth muscle tone, as in the GI tract following abdominal surgery or in urinary retention in the absence of obstruction. It may cause hypotension, cardiac rate changes, and bronchial spasms. [PubChem]
Indication For the treatment of acute postoperative and postpartum nonobstructive (functional) urinary retention and for neurogenic atony of the urinary bladder with retention.
Pharmacology Bethanechol is a parasympathomimetic (cholinergic) used for the treatment of acute postoperative and postpartum nonobstructive (functional) urinary retention and for neurogenic atony of the urinary bladder with retention. Bethanechol, a cholinergic agent, is a synthetic ester which is structurally and pharmacologically related to acetylcholine. It increases the tone of the detrusor urinae muscle, usually producing a contraction sufficiently strong to initiate micturition and empty the bladder. It stimulates gastric motility, increases gastric tone, and often restores impaired rhythmic peristalsis. Bethanechol chloride is not destroyed by cholinesterase and its effects are more prolonged than those of acetytcholine.
Affected Organisms
Humans and other mammals
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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互联网资源

互联网资源

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