(1R,9aR)-5-methyl-1-[(2-oxo-2H-chromene-3-carbonyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase编号: 188504
• 分子式: C21H26INO4
• 平均质量: 483.33991
• 单一同位素质量: 483.09065632
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)OC[C@H]1[C@@H]2[N+](CCC1)(C)CCCC2.[I-]
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C21H26NO4.HI/c1-22-11-5-4-9-18(22)16(8-6-12-22)14-25-20(23)17-13-15-7-2-3-10-19(15)26-21(17)24;/h2-3,7,10,13,16,18H,4-6,8-9,11-12,14H2,1H3;1H/q+1;/p-1/t16-,18+,22?;/m0./s1
• InChIKey: UIUOCBUUEBPPOF-QQUXOMITSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-5-methyl-1-[(2-oxo-2H-chromene-3-carbonyloxy)methyl]-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-5-methyl-1-[(2-oxochromene-3-carbonyloxy)methyl]-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164244414
• PubChem CID: 52993606

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9734097
• LogD (pH = 7.4): -0.9734097
• Log P: -0.9734097
• 摩尔折射率: 110.2881 cm^3
• 极化性: 38.57065 Å^3
• 极化表面积: 52.6 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