(1S,9aS)-5-methyl-1-[(2-oxo-6-pentyl-2H-pyran-3-carbonyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188559
• 分子式: C22H34INO4
• 平均质量: 503.41413
• 单一同位素质量: 503.15325657
• SMILES: c1(c(=O)oc(cc1)CCCCC)C(=O)OC[C@@H]1[C@H]2[N+](CCC1)(C)CCCC2.[I-]
• Canonical SMILES: CCCCCc1ccc(c(=O)o1)C(=O)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C22H34NO4.HI/c1-3-4-5-10-18-12-13-19(22(25)27-18)21(24)26-16-17-9-8-15-23(2)14-7-6-11-20(17)23;/h12-13,17,20H,3-11,14-16H2,1-2H3;1H/q+1;/p-1/t17-,20+,23?;/m1./s1
• InChIKey: NXVVUEWVJVJWNW-LLECMBBFSA-M

名称和登记号

名称

• IUPAC标准名: (1S,9aS)-5-methyl-1-[(2-oxo-6-pentyl-2H-pyran-3-carbonyloxy)methyl]-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1S,9aS)-5-methyl-1-[(2-oxo-6-pentylpyran-3-carbonyloxy)methyl]-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164244469
• PubChem CID: 44658158

理论计算性质

• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.04755427
• LogD (pH = 7.4): 0.04755427
• Log P: 0.04755427
• 摩尔折射率: 118.9811 cm^3
• 极化性: 41.575523 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8

分子性质

产品相关信息

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