(1R,9aR)-1-{[1-(4-chlorophenyl)cyclopentanecarbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188169
• 分子式: C23H33ClINO2
• 平均质量: 517.87109
• 单一同位素质量: 517.12445498
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C3(c4ccc(cc4)Cl)CCCC3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: Clc1ccc(cc1)C1(CCCC1)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C23H33ClNO2.HI/c1-25-15-5-2-8-21(25)18(7-6-16-25)17-27-22(26)23(13-3-4-14-23)19-9-11-20(24)12-10-19;/h9-12,18,21H,2-8,13-17H2,1H3;1H/q+1;/p-1/t18-,21+,25?;/m0./s1
• InChIKey: LPWQAZDYEFCSPO-KNEKBNMNSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[1-(4-chlorophenyl)cyclopentanecarbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-1-{[1-(4-chlorophenyl)cyclopentanecarbonyloxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164244079
• PubChem CID: 44654959

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1621051
• LogD (pH = 7.4): 1.1621051
• Log P: 1.1621051
• 摩尔折射率: 121.3109 cm^3
• 极化性: 43.53356 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds