1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]-1-methylpiperidin-1-ium iodide

• ChemBase编号: 181515
• 分子式: C17H30INO2
• 平均质量: 407.33007
• 单一同位素质量: 407.13212721
• SMILES: C12C([N+]3(C)CCCCC3)CCC([C@@H]1OC(=O)C)CCC2.[I-]
• Canonical SMILES: CC(=O)O[C@H]1C2CCCC1C(CC2)[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C17H30NO2.HI/c1-13(19)20-17-14-7-6-8-15(17)16(10-9-14)18(2)11-4-3-5-12-18;/h14-17H,3-12H2,1-2H3;1H/q+1;/p-1/t14?,15?,16?,17-;/m0./s1
• InChIKey: NOMUPZYEIQOQRA-JROBCWLKSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]-1-methylpiperidin-1-ium iodide
• IUPAC传统名: 1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]-1-methylpiperidin-1-ium iodide

登记号

• PubChem SID: 164237425
• PubChem CID: 52993189

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.5157784
• LogD (pH = 7.4): -1.5157784
• Log P: -1.5157784
• 摩尔折射率: 91.5221 cm^3
• 极化性: 32.080685 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-
• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds