(4S,4aS,8aR)-1-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 354883
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2c(nc(nc2)C)O)[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-14-22-13-16(19(25)23-14)20(26)24-12-11-21(27,15-7-3-2-4-8-15)17-9-5-6-10-18(17)24/h2-4,7-8,13,17-18,27H,5-6,9-12H2,1H3,(H,22,23,25)/t17-,18+,21+/m0/s1
• InChIKey: PXRNQCXJFGTKKI-WAOWUJCRSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-1-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aR)-1-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aR*)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.93666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0078676
• LogD (pH = 7.4): 3.00775
• Log P: 3.0078728
• 摩尔折射率: 102.8974 cm^3
• 极化性: 39.085102 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2