(1R,9aR)-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188065
• 分子式: C16H30INO2
• 平均质量: 395.31937
• 单一同位素质量: 395.13212721
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(C)(C)C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C(C)(C)C)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C16H30NO2.HI/c1-16(2,3)15(18)19-12-13-8-7-11-17(4)10-6-5-9-14(13)17;/h13-14H,5-12H2,1-4H3;1H/q+1;/p-1/t13-,14+,17?;/m0./s1
• InChIKey: SYIHNXHGBRRHII-KZEZBTAOSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164243975
• PubChem CID: 44660385

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.001155
• LogD (pH = 7.4): -1.001155
• Log P: -1.001155
• 摩尔折射率: 89.0113 cm^3
• 极化性: 30.967875 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