6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 426155
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)N[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc([nH]c1=O)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C28H37N3O4/c32-22-13-10-20(11-14-22)29-26(33)23-15-12-21(30-27(23)34)18-31-17-16-28(35,19-6-2-1-3-7-19)24-8-4-5-9-25(24)31/h1-3,6-7,12,15,20,22,24-25,32,35H,4-5,8-11,13-14,16-18H2,(H,29,33)(H,30,34)/t20-,22-,24-,25-,28+/m0/s1
• InChIKey: BJFMHBBGBPNMLB-QPKNBKTESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyridine-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-6-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.186483
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1965007
• LogD (pH = 7.4): 0.55639356
• Log P: 1.5167702
• 摩尔折射率: 136.9963 cm^3
• 极化性: 52.625107 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.4
• LOG S: -5.46
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 5