5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 508177
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)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-BBTUJRGHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0840119
• LogD (pH = 7.4): 1.0748315
• Log P: 1.0841339
• 摩尔折射率: 101.4241 cm^3
• 极化性: 39.291027 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.92
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2