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

• ChemBase编号: 188105
• 分子式: C15H26INO4
• 平均质量: 411.27571
• 单一同位素质量: 411.09065632
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(=O)OCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCOC(=O)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C15H26NO4.HI/c1-3-19-14(17)15(18)20-11-12-7-6-10-16(2)9-5-4-8-13(12)16;/h12-13H,3-11H2,1-2H3;1H/q+1;/p-1/t12-,13+,16?;/m0./s1
• InChIKey: UMVFWYMVHJUOOB-WXHDBQTKSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164244015
• PubChem CID: 44657118

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8717287
• LogD (pH = 7.4): -1.8717287
• Log P: -1.8717287
• 摩尔折射率: 86.6215 cm^3
• 极化性: 29.927095 Å^3
• 极化表面积: 52.6 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