{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: 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

名称和登记号

名称

• 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

登记号

• CAS号: 50-10-2
• PubChem SID: 46508840; 160963567
• PubChem CID: 5749

理论计算性质

JChem

• Acid pKa: 11.534559
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19809766
• LogD (pH = 7.4): -0.19750074
• Log P: -0.19810529
• 摩尔折射率: 112.6125 cm^3
• 极化性: 40.06492 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.2
• LOG S: -6.45
• 溶解度: 1.36e-04 g/l

分子性质

理化性质

• 疏水性(logP): 0.17

详细说明

DrugBank - DB00219

• 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