5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 481546
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2cn(c(=O)cc2)C)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-23-15-16(11-12-20(23)25)21(26)24-14-13-22(27,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,11-12,15,18-19,27H,5-6,9-10,13-14H2,1H3/t18-,19-,22+/m0/s1
• InChIKey: YLPSVEYXMKZKRG-CNNODRBYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-methyl-2(1H)-pyridinone

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): 1.6815628
• LogD (pH = 7.4): 1.6815662
• Log P: 1.6815665
• 摩尔折射率: 104.9413 cm^3
• 极化性: 40.155373 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.38
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2