3-(benzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide

• ChemBase编号: 188521
• 分子式: C17H24INO2
• 平均质量: 401.28243
• 单一同位素质量: 401.08517701
• SMILES: [N+]1(C2CC(CC1CCC2)OC(=O)c1ccccc1)(C)C.[I-]
• Canonical SMILES: O=C(c1ccccc1)OC1CC2CCCC(C1)[N+]2(C)C.[I-]
• InChI: InChI=1S/C17H24NO2.HI/c1-18(2)14-9-6-10-15(18)12-16(11-14)20-17(19)13-7-4-3-5-8-13;/h3-5,7-8,14-16H,6,9-12H2,1-2H3;1H/q+1;/p-1
• InChIKey: KAVOHXMJPJPZDY-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-(benzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide
• IUPAC传统名: 3-(benzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide

登记号

• PubChem SID: 164244431
• PubChem CID: 52993610

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.1889074
• LogD (pH = 7.4): -1.1889074
• Log P: -1.1889074
• 摩尔折射率: 90.9304 cm^3
• 极化性: 31.328321 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 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