N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 434604
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2C)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H17N5O3/c1-9-3-2-4-20-8-11(19-14(9)20)15(23)18-10-5-12-16(24)17-6-13(22)21(12)7-10/h2-4,8,10,12H,5-7H2,1H3,(H,17,24)(H,18,23)/t10-,12+/m1/s1
• InChIKey: LRICIAXWFPEZMB-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.900509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2732742
• LogD (pH = 7.4): -1.265345
• Log P: -1.2651197
• 摩尔折射率: 85.4273 cm^3
• 极化性: 31.842443 Å^3
• 极化表面积: 95.81 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 2