5-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 635513
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)c(=O)c(cn(c1)CCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C28H37N3O4/c1-19(2)13-15-30-17-21(26(33)29-3)25(32)22(18-30)27(34)31-16-14-28(35,20-9-5-4-6-10-20)23-11-7-8-12-24(23)31/h4-6,9-10,17-19,23-24,35H,7-8,11-16H2,1-3H3,(H,29,33)/t23-,24+,28+/m0/s1
• InChIKey: ZFYYWWADKAEMFZ-VYKTZEHYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]-N-methyl-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[(4S*,4aS*,8aR*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.777717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.86491
• LogD (pH = 7.4): 2.8649118
• Log P: 2.864912
• 摩尔折射率: 136.2009 cm^3
• 极化性: 52.41756 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -6.6
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5