(4aS,7aR)-4-(2-methylpropanoyl)-6,6-dioxo-N-phenyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 366604
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)Nc1ccccc1
• InChI: InChI=1S/C17H23N3O4S/c1-12(2)16(21)19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)18-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: SKYXIGZCDMAHBF-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42218935
• LogD (pH = 7.4): 0.42218933
• Log P: 0.42218977
• 摩尔折射率: 93.856 cm^3
• 极化性: 36.90645 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.44
• LOG S: -2.24
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2