9-hydroxy-3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 714530
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C19H24N4O4/c24-15-5-2-1-4-14(15)21-8-10-22(11-9-21)18(26)13-12-20-17-16(25)6-3-7-23(17)19(13)27/h3,6-7,12,14-15,24-25H,1-2,4-5,8-11H2/t14-,15-/m0/s1
• InChIKey: GFXQDJURVFULPH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-({4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazin-1-yl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.563267
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2014058
• LogD (pH = 7.4): -0.4722592
• Log P: -0.050880954
• 摩尔折射率: 101.0122 cm^3
• 极化性: 38.046455 Å^3
• 极化表面积: 96.68 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: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.86
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 2