(1R,3S,5S)-3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide

• ChemBase编号: 606
• 分子式: C17H24BrNO3
• 平均质量: 370.28136
• 单一同位素质量: 369.09395563
• SMILES: C1C[C@H]2[N+]([C@@H]1C[C@H](C2)OC(=O)C(c1ccccc1)O)(C)C.[Br-]
• Canonical SMILES: OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]
• InChI: InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?
• InChIKey: FUFVKLQESJNNAN-RIMUKSHESA-M

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC传统名: (1R,3S,5S)-3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide
• 商标名: Arkitropin; Camatropine; DL-Homatropine methyl bromide; DL-Methylbromide; Esopin; Homapin; Homatromide; Homatropine methyl bromide; Humulon lead salt; Hycodan, probilagol; Malcotran; Mesopin; Methyl Bromide Homatropine; Methylhomatropine; Methylhomatropine bromide; Novatrin; Novatrine; Novatropine; Npvatropine; Sed-tems; Sethyl; Tropinium methobromide mandelate
• 别名: Homatropine Methylbromide

登记号

• CAS号: 80-49-9
• PubChem SID: 160964069
• PubChem CID: 10429215

理论计算性质

JChem

• Acid pKa: 11.990956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5684664
• LogD (pH = 7.4): -2.5682578
• Log P: -2.5684693
• 摩尔折射率: 91.719 cm^3
• 极化性: 31.969652 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.91
• LOG S: -4.85
• 溶解度: 5.20e-03 g/l

分子性质

理化性质

• 疏水性(logP): 3.421

详细说明

DrugBank - DB00725

• Drug Groups: approved
• Description: Homatropine methylbromide is a quaternary ammonium muscarinic acetylcholine receptor antagonist belonging to the group of medicines called anti-muscarinics. Homatropine is used to treat duodenal or stomach ulcers or intestine problems. It can be used together with antacids or other medicine in the treatment of peptic ulcer. It may also be used to prevent nausea, vomiting, and motion sickness.
• Indication: Used in conjunction with antacids or histamine H2-receptor antagonists in the treatment of peptic ulcers, gastric ulcers and duodenal ulcers, to reduce further gastric acid secretion and delay gastric emptying.
• Pharmacology: Homatropine methylbromide belongs to the group of medicines called anti-muscarinics. Homatropine is used to treat duodenal or stomach ulcers or intestine problems. It can be used together with antacids or other medicine in the treatment of peptic ulcer. It may also be used to prevent nausea, vomiting, and motion sickness.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia; Drugs.com