1-[(8S)-8-(acetyloxy)bicyclo[3.2.1]octan-2-yl]-1-methylpiperidin-1-ium iodide

• ChemBase编号: 183042
• 分子式: C16H28INO2
• 平均质量: 393.30349
• 单一同位素质量: 393.11647714
• SMILES: C12C([N+]3(C)CCCCC3)CCC([C@@H]1OC(=O)C)CC2.[I-]
• Canonical SMILES: CC(=O)O[C@H]1C2CCC(C1CC2)[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C16H28NO2.HI/c1-12(18)19-16-13-6-8-14(16)15(9-7-13)17(2)10-4-3-5-11-17;/h13-16H,3-11H2,1-2H3;1H/q+1;/p-1/t13?,14?,15?,16-;/m0./s1
• InChIKey: ICZDQTZIVWSBQZ-PZYSTZJASA-M

名称和登记号

名称

• IUPAC标准名: 1-[(8S)-8-(acetyloxy)bicyclo[3.2.1]octan-2-yl]-1-methylpiperidin-1-ium iodide
• IUPAC传统名: 1-[(8S)-8-(acetyloxy)bicyclo[3.2.1]octan-2-yl]-1-methylpiperidin-1-ium iodide

登记号

• PubChem SID: 164238952
• PubChem CID: 52993280

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.9603472
• LogD (pH = 7.4): -1.9603472
• Log P: -1.9603472
• 摩尔折射率: 86.9211 cm^3
• 极化性: 30.239153 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: Derivatives & analogs of Natural Compounds