(1R,3R,5S)-8,8-dimethyl-3-(1-phenylcyclopentanecarbonyloxy)-8-azabicyclo[3.2.1]octan-8-ium iodide

• ChemBase编号: 191412
• 分子式: C21H30INO2
• 平均质量: 455.37287
• 单一同位素质量: 455.13212721
• SMILES: [N+]1([C@@H]2C[C@@H](OC(=O)C3(c4ccccc4)CCCC3)C[C@H]1CC2)(C)C.[I-]
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[I-]
• InChI: InChI=1S/C21H30NO2.HI/c1-22(2)17-10-11-18(22)15-19(14-17)24-20(23)21(12-6-7-13-21)16-8-4-3-5-9-16;/h3-5,8-9,17-19H,6-7,10-15H2,1-2H3;1H/q+1;/p-1/t17-,18+,19+
• InChIKey: FJYSENAKAPWPRL-MSFHQNQXSA-M

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8,8-dimethyl-3-(1-phenylcyclopentanecarbonyloxy)-8-azabicyclo[3.2.1]octan-8-ium iodide
• IUPAC传统名: (1R,3R,5S)-8,8-dimethyl-3-(1-phenylcyclopentanecarbonyloxy)-8-azabicyclo[3.2.1]octan-8-ium iodide

登记号

• PubChem SID: 164247322
• PubChem CID: 52993717

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.32889873
• LogD (pH = 7.4): -0.32889873
• Log P: -0.32889873
• 摩尔折射率: 106.8561 cm^3
• 极化性: 37.996418 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds