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

• ChemBase编号: 188473
• 分子式: C25H32INO2
• 平均质量: 505.43155
• 单一同位素质量: 505.14777727
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(c3ccccc3)c3ccccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C25H32NO2.HI/c1-26-17-9-8-16-23(26)22(15-10-18-26)19-28-25(27)24(20-11-4-2-5-12-20)21-13-6-3-7-14-21;/h2-7,11-14,22-24H,8-10,15-19H2,1H3;1H/q+1;/p-1/t22-,23+,26?;/m0./s1
• InChIKey: DEQLRSWRJKGQKV-PGWYNLIPSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164244383
• PubChem CID: 44657204

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.7104386
• LogD (pH = 7.4): 0.7104386
• Log P: 0.7104386
• 摩尔折射率: 124.7003 cm^3
• 极化性: 44.657166 Å^3
• 极化表面积: 26.3 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