(4S,4aS,8aS)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 420138
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: c1(nc(c(o1)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C28H34N2O3/c1-3-32-26-16-10-7-13-22(26)27-29-24(20(2)33-27)19-30-18-17-28(31,21-11-5-4-6-12-21)23-14-8-9-15-25(23)30/h4-7,10-13,16,23,25,31H,3,8-9,14-15,17-19H2,1-2H3/t23-,25-,28+/m0/s1
• InChIKey: ILTOZSPITAEUNA-YRLRHBCXSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7836368
• LogD (pH = 7.4): 3.5179703
• Log P: 4.7270393
• 摩尔折射率: 140.6355 cm^3
• 极化性: 51.417664 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.5
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4