(1R,9aR)-1-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase编号: 189448
• 分子式: C22H28ClIN2O3
• 平均质量: 530.82679
• 单一同位素质量: 530.08331845
• SMILES: c1(c(C(=O)OC[C@H]2[C@@H]3[N+](CCC2)(C)CCCC3)c(on1)C)c1c(Cl)cccc1.[I-]
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C22H28ClN2O3.HI/c1-15-20(21(24-28-15)17-9-3-4-10-18(17)23)22(26)27-14-16-8-7-13-25(2)12-6-5-11-19(16)25;/h3-4,9-10,16,19H,5-8,11-14H2,1-2H3;1H/q+1;/p-1/t16-,19+,25?;/m0./s1
• InChIKey: NGQUWPYSLHZACD-MDORPIIGSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-1-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyloxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164245358
• PubChem CID: 44660301

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45470968
• LogD (pH = 7.4): 0.45471004
• Log P: 0.45471007
• 摩尔折射率: 122.1401 cm^3
• 极化性: 43.759727 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 5
• 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