(4aS,7aR)-1-{3H-imidazo[4,5-b]pyridine-2-carbonyl}-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 630065
• 分子式: C16H19N5O5S
• 平均质量: 393.41756
• 单一同位素质量: 393.11068973
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]c4c(n3)cccn4)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nc2c([nH]1)nccc2
• InChI: InChI=1S/C16H19N5O5S/c1-26-7-13(22)20-5-6-21(12-9-27(24,25)8-11(12)20)16(23)15-18-10-3-2-4-17-14(10)19-15/h2-4,11-12H,5-9H2,1H3,(H,17,18,19)/t11-,12+/m1/s1
• InChIKey: FUQNCFPXISRPSM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{3H-imidazo[4,5-b]pyridine-2-carbonyl}-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{3H-imidazo[4,5-b]pyridine-2-carbonyl}-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3H-imidazo[4,5-b]pyridin-2-ylcarbonyl)-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.69257
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2356305
• LogD (pH = 7.4): -2.254277
• Log P: -2.2353857
• 摩尔折射率: 92.8301 cm^3
• 极化性: 37.301125 Å^3
• 极化表面积: 125.56 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: 7
• 质子供体: 1
• Log P: -2.13
• LOG S: -1.56
• 极化表面积: 125.56 Å^2
• 可自由旋转的化学键: 3