(4S,4aS,8aR)-1-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 315147
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CC2)[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C26H28N2O3/c29-25(18-12-13-21-23(16-18)31-24(27-21)17-10-11-17)28-15-14-26(30,19-6-2-1-3-7-19)20-8-4-5-9-22(20)28/h1-3,6-7,12-13,16-17,20,22,30H,4-5,8-11,14-15H2/t20-,22+,26+/m0/s1
• InChIKey: CYMSHFWQUWAYLI-UNIVCBNLSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-1-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aR)-1-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aR*)-1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbonyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8862805
• LogD (pH = 7.4): 3.8862836
• Log P: 3.8862839
• 摩尔折射率: 117.8193 cm^3
• 极化性: 46.703968 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.58
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3