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

• ChemBase编号: 401924
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(nc(c(o1)C)CN1[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)c1cocc1
• InChI: InChI=1S/C24H28N2O3/c1-17-21(25-23(29-17)18-11-14-28-16-18)15-26-13-12-24(27,19-7-3-2-4-8-19)20-9-5-6-10-22(20)26/h2-4,7-8,11,14,16,20,22,27H,5-6,9-10,12-13,15H2,1H3/t20-,22+,24+/m0/s1
• InChIKey: HVFKQWLDYKYFOW-BGWNEDDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7811964
• LogD (pH = 7.4): 2.5299559
• Log P: 3.668148
• 摩尔折射率: 121.9371 cm^3
• 极化性: 43.9143 Å^3
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.22
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 4