(1R,9aR)-5-methyl-1-({[2-(3-methylphenoxy)acetyl]oxy}methyl)-decahydroquinolizin-5-ium iodide

• ChemBase编号: 202818
• 分子式: C20H30INO3
• 平均质量: 459.36157
• 单一同位素质量: 459.12704183
• SMILES: [N+]12([C@@H]([C@H](COC(=O)COc3cc(ccc3)C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(COc1cccc(c1)C)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C20H30NO3.HI/c1-16-7-5-9-18(13-16)23-15-20(22)24-14-17-8-6-12-21(2)11-4-3-10-19(17)21;/h5,7,9,13,17,19H,3-4,6,8,10-12,14-15H2,1-2H3;1H/q+1;/p-1/t17-,19+,21?;/m0./s1
• InChIKey: PVJKXUIGMLAXMJ-GMHWLWMSSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-5-methyl-1-({[2-(3-methylphenoxy)acetyl]oxy}methyl)-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-5-methyl-1-({[2-(3-methylphenoxy)acetyl]oxy}methyl)-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164258728
• PubChem CID: 52993922

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7703665
• LogD (pH = 7.4): -0.7703665
• Log P: -0.7703665
• 摩尔折射率: 106.3122 cm^3
• 极化性: 37.479362 Å^3
• 极化表面积: 35.53 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