(8R,9aS)-8-hydroxy-2-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 615347
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1c(n2nccc2)cccc1
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C18H20N4O3/c23-14-6-9-21-16(10-14)18(25)20(12-17(21)24)11-13-4-1-2-5-15(13)22-8-3-7-19-22/h1-5,7-8,14,16,23H,6,9-12H2/t14-,16+/m1/s1
• InChIKey: QPUFZSZIENGXMG-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-{[2-(pyrazol-1-yl)phenyl]methyl}-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[2-(1H-pyrazol-1-yl)benzyl]tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4229636
• LogD (pH = 7.4): -0.42290756
• Log P: -0.42290685
• 摩尔折射率: 91.8443 cm^3
• 极化性: 35.572014 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -0.08
• LOG S: -2.93
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3