(1R,9aR)-5-methyl-1-[(pentanoyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188363
• 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)CCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C16H30NO2.HI/c1-3-4-10-16(18)19-13-14-8-7-12-17(2)11-6-5-9-15(14)17;/h14-15H,3-13H2,1-2H3;1H/q+1;/p-1/t14-,15+,17?;/m0./s1
• InChIKey: JKWLQXKTSOAQEX-UFCLKENHSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164244273
• PubChem CID: 44659109

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.2110183
• LogD (pH = 7.4): -1.2110183
• Log P: -1.2110183
• 摩尔折射率: 89.1378 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: 6
• 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