9-hydroxy-4-oxo-N-[(1R,2S)-2-phenylcyclohexyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 718622
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n12c(=O)c(C(=O)N[C@H]3[C@H](c4ccccc4)CCCC3)cnc1c(ccc2)O
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-18-11-6-12-24-19(18)22-13-16(21(24)27)20(26)23-17-10-5-4-9-15(17)14-7-2-1-3-8-14/h1-3,6-8,11-13,15,17,25H,4-5,9-10H2,(H,23,26)/t15-,17+/m0/s1
• InChIKey: AOKFZHBSPVJXEH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-oxo-N-[(1R,2S)-2-phenylcyclohexyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-4-oxo-N-[(1R,2S)-2-phenylcyclohexyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-4-oxo-N-[(1R*,2S*)-2-phenylcyclohexyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.389081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5932095
• LogD (pH = 7.4): 2.5888362
• Log P: 2.5932658
• 摩尔折射率: 103.2705 cm^3
• 极化性: 38.80822 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.85
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3