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

• ChemBase编号: 189041
• 分子式: C15H28INO2
• 平均质量: 381.29279
• 单一同位素质量: 381.11647714
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(C)C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C(C)C)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C15H28NO2.HI/c1-12(2)15(17)18-11-13-7-6-10-16(3)9-5-4-8-14(13)16;/h12-14H,4-11H2,1-3H3;1H/q+1;/p-1/t13-,14+,16?;/m0./s1
• InChIKey: HAVNMZHMGQLPFV-CGOFBKIQSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164244951
• PubChem CID: 44658870

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.5571693
• LogD (pH = 7.4): -1.5571693
• Log P: -1.5571693
• 摩尔折射率: 84.5103 cm^3
• 极化性: 29.12595 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