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50-10-2 分子结构
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{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium

ChemBase编号:104
分子式:C21H34NO3+
平均质量:348.49956
单一同位素质量:348.25386895
SMILES和InChIs

SMILES:
OC(C1CCCCC1)(c1ccccc1)C(=O)OCC[N+](CC)(CC)C
Canonical SMILES:
CC[N+](CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)C
InChI:
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKey:
GFRUPHOKLBPHTQ-UHFFFAOYSA-N

引用这个纪录

CBID:104 http://www.chembase.cn/molecule-104.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
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium
IUPAC传统名
spasmophen
商标名
Antrenyl
Argicillin
Methacin
Methocidin
别名
Methocidin [Dcf:Inn]
Methocidine [INN-French]
Methocidinum [INN-Latin]
Metocidina [INN-Spanish]
Oxyphenonium Bromide
Hydroxymethylgramicidin
DCF
Oxiphenonum
Oxyphenonium
CAS号
50-10-2
PubChem SID
46508840
160963567
PubChem CID
5749

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 DB00219 external link
PubChem 5749 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 11.534559  质子受体
质子供体 LogD (pH = 5.5) -0.19809766 
LogD (pH = 7.4) -0.19750074  Log P -0.19810529 
摩尔折射率 112.6125 cm3 极化性 40.06492 Å3
极化表面积 46.53 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.2  LOG S -6.45 
溶解度 1.36e-04 g/l 

分子性质

分子性质

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

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00219 external link
Item Information
Drug Groups approved
Description A quaternary ammonium anticholinergic agent with peripheral side effects similar to those of atropine. It is used as an adjunct in the treatment of gastric and duodenal ulcer, and to relieve visceral spasms. The drug has also been used in the form of eye drops for mydriatic effect. [PubChem]
Indication For the treatment of visceral spasms
Pharmacology Oxyphenonium is an anticholinergic drug, a medication that reduces the effect of acetylcholine, a chemical released from nerves that stimulates muscles, by blocking the receptors for acetylcholine on smooth muscle (a type of muscle). It also has a direct relaxing effect on smooth muscle. Oxyphenonium is used to treat or prevent spasm in the muscles of the gastrointestinal tract in the irritable bowel syndrome. In addition, Oxyphenonium inhibits gastrointestinal propulsive motility and decreases gastric acid secretion and controls excessive pharyngeal, tracheal and bronchial secretions.
Affected Organisms
Humans and other mammals
Protein Binding 93% bound to albumin

参考文献

参考文献

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专利

专利

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