2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate

• ChemBase编号: 683
• 分子式: C19H35NO2
• 平均质量: 309.4867
• 单一同位素质量: 309.26677937
• SMILES: O(C(=O)C1(C2CCCCC2)CCCCC1)CCN(CC)CC
• Canonical SMILES: CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC
• InChI: InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
• InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate
• IUPAC传统名: dicyclomine
• 商标名: Atumin; Bentomine; Bentyl; Bentyl Hydrochloride; Bentylol; Bentylol Hydrochloride; Di-Syntramine; Dicicloverina [INN-Spanish]; Dicyclomine Hcl; Dicyclomine Hydrochloride; Dicycloverin; Dicycloverin Hydrochloride; Dicycloverine; Dicycloverine Hydrochloride; Dicycloverinum [INN-Latin]; Diethylaminocarbethoxybicyclohexyl Hydrochloride; Diocyl; Diocyl Hydrochloride; Dyspas; Formulex; Kolantyl Hydrochloride; Mamiesan; Merbentyl; Oxityl-P; Procyclomin; Sawamin; Spasmoban; Wyovin; Wyovin Hydrochloride
• 别名: Dicyclomine

登记号

• CAS号: 77-19-0
• PubChem SID: 160964146; 46505371
• PubChem CID: 3042

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7454959
• LogD (pH = 7.4): 3.3570619
• Log P: 4.9258933
• 摩尔折射率: 91.7827 cm^3
• 极化性: 36.56283 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.82
• LOG S: -4.98
• 溶解度: 3.27e-03 g/l

分子性质

理化性质

• 疏水性(logP): 5.5

详细说明

DrugBank - DB00804

• Drug Groups: approved
• Description: A muscarinic antagonist used as an antispasmodic and in urinary incontinence. It has little effect on glandular secretion or the cardiovascular system. It does have some local anesthetic properties and is used in gastrointestinal, biliary, and urinary tract spasms. [PubChem]
• Indication: For the treatment of functional bowel/irritable bowel syndrome; including Colicky abdominal pain; diverticulitis
• Pharmacology: Dicyclomine 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. Dicyclomine is used to treat or prevent spasm in the muscles of the gastrointestinal tract in the irritable bowel syndrome. In addition, Dicyclomine 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: >99%
• Elimination: The principal route of elimination is via the urine (79.5% of the dose). Excretion also occurs in the feces, but to a lesser extent (8.4%).
• Distribution: * 3.65 L/kg [20 mg oral dose]
• External Links: Wikipedia; RxList; Drugs.com