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

• ChemBase编号: 194964
• 分子式: C21H32BrNO3
• 平均质量: 426.38768
• 单一同位素质量: 425.15655589
• SMILES: [N+]1([C@@H]2C[C@@H](OC(=O)C(c3ccccc3)CO)C[C@H]1CC2)(CCCC)C.[Br-]
• Canonical SMILES: CCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(c1ccccc1)CO.[Br-]
• InChI: InChI=1S/C21H32NO3.BrH/c1-3-4-12-22(2)17-10-11-18(22)14-19(13-17)25-21(24)20(15-23)16-8-6-5-7-9-16;/h5-9,17-20,23H,3-4,10-15H2,1-2H3;1H/q+1;/p-1/t17-,18+,19+,20?,22?
• InChIKey: NKAGAIZZZZWECQ-SGNQAXSQSA-M

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-butyl-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC传统名: (1R,3R,5S)-8-butyl-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

登记号

• PubChem SID: 164250874
• PubChem CID: 52993809

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): -1.2671965
• LogD (pH = 7.4): -1.2671964
• Log P: -1.2671965
• 摩尔折射率: 110.6036 cm^3
• Acid pKa: 15.14574
• 质子受体: 2
• 极化性: 39.3387 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 分类: Rare Derivatives of Natural Compounds