(8R,9aS)-8-hydroxy-2-[3-(1H-imidazol-1-yl)propyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 845504
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCn1cncc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCCn1cncc1
• InChI: InChI=1S/C14H20N4O3/c19-11-2-6-18-12(8-11)14(21)17(9-13(18)20)5-1-4-16-7-3-15-10-16/h3,7,10-12,19H,1-2,4-6,8-9H2/t11-,12+/m1/s1
• InChIKey: GOCKUNFYFFJRAD-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7991478
• LogD (pH = 7.4): -2.334977
• Log P: -2.266312
• 摩尔折射率: 75.6759 cm^3
• 极化性: 29.05932 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.32
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4