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

• ChemBase编号: 192562
• 分子式: C25H32INO3
• 平均质量: 521.43095
• 单一同位素质量: 521.14269189
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(c3ccccc3)(c3ccccc3)O)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C25H32NO3.HI/c1-26-17-9-8-16-23(26)20(11-10-18-26)19-29-24(27)25(28,21-12-4-2-5-13-21)22-14-6-3-7-15-22;/h2-7,12-15,20,23,28H,8-11,16-19H2,1H3;1H/q+1;/p-1/t20-,23+,26?;/m0./s1
• InChIKey: RDGKITHSGLUWRP-OFOYIYFCSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164248472
• PubChem CID: 44656717

理论计算性质

• Acid pKa: 11.050571
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.019775454
• LogD (pH = 7.4): -0.017958995
• Log P: -0.019798668
• 摩尔折射率: 126.1473 cm^3
• 极化性: 45.246258 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 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