(4aR,7aS)-6,6-dioxo-N-(4-oxo-4H-chromen-6-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 756633
• 分子式: C16H17N3O5S
• 平均质量: 363.38828
• 单一同位素质量: 363.08889166
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3cc4c(=O)ccoc4cc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C16H17N3O5S/c20-14-3-6-24-15-2-1-10(7-11(14)15)18-16(21)19-5-4-17-12-8-25(22,23)9-13(12)19/h1-3,6-7,12-13,17H,4-5,8-9H2,(H,18,21)/t12-,13+/m0/s1
• InChIKey: GMGHBKUAUCDIBO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-6,6-dioxo-N-(4-oxo-4H-chromen-6-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-6,6-dioxo-N-(4-oxochromen-6-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N-(4-oxo-4H-chromen-6-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.530419
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.378093
• LogD (pH = 7.4): -0.7532557
• Log P: -0.7350399
• 摩尔折射率: 90.3188 cm^3
• 极化性: 35.183765 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.54
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 1