(1R,3R,5S)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide

• ChemBase编号: 179698
• 分子式: C20H30BrNO3
• 平均质量: 412.3611
• 单一同位素质量: 411.14090583
• SMILES: [N+]1([C@@H]2C[C@H](C[C@H]1CC2)OC(=O)[C@H](c1ccccc1)CO)(C(C)C)C.[Br-]
• Canonical SMILES: OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C(C)C.[Br-]
• InChI: InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21?
• InChIKey: LHLMOSXCXGLMMN-WDTICOSOSA-M

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC传统名: (1R,3R,5S)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide
• 别名: Atrovent; Atem; Berodual; Itrop; Narilet; Normosecretol; Respontin; Rinatec; Tropiovent; Ipratropium Bromide

登记号

• CAS号: 22254-24-6
• PubChem SID: 164235608
• PubChem CID: 51052074

理论计算性质

• Acid pKa: 15.14574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8177127
• LogD (pH = 7.4): -1.8177124
• Log P: -1.8177127
• 摩尔折射率: 105.8974 cm^3
• 极化性: 37.49658 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Blocker of muscarinic receptors in the lung, inhibiting bronchoconstriction and mucus secretion; Bronchodilator

产品相关信息

• 成盐信息: Br-
• 应用领域: Antiarrhythmic; Antimuscarinic agent; Antispasmodic agent; Bronchodilator

参考文献

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