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

• ChemBase编号: 527159
• 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(n2cncc2)cccc1
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccccc1n1cncc1
• InChI: InChI=1S/C18H20N4O3/c23-14-5-7-22-16(9-14)18(25)21(11-17(22)24)10-13-3-1-2-4-15(13)20-8-6-19-12-20/h1-4,6,8,12,14,16,23H,5,7,9-11H2/t14-,16+/m1/s1
• InChIKey: CYYOIRYQNRSYCZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-{[2-(1H-imidazol-1-yl)phenyl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-{[2-(imidazol-1-yl)phenyl]methyl}-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[2-(1H-imidazol-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): -1.2203764
• LogD (pH = 7.4): -0.7779341
• Log P: -0.7455609
• 摩尔折射率: 101.431 cm^3
• 极化性: 35.580444 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: -0.39
• LOG S: -2.66
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3