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

• ChemBase编号: 532517
• 分子式: C17H20ClN3O4S
• 平均质量: 397.8764
• 单一同位素质量: 397.08630482
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C17H20ClN3O4S/c18-12-2-1-3-13(8-12)19-17(23)21-7-6-20(16(22)11-4-5-11)14-9-26(24,25)10-15(14)21/h1-3,8,11,14-15H,4-7,9-10H2,(H,19,23)/t14-,15+/m1/s1
• InChIKey: XUTSTGATXJIJFH-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.051775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56250817
• LogD (pH = 7.4): 0.5625076
• Log P: 0.5625085
• 摩尔折射率: 96.8586 cm^3
• 极化性: 38.121178 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: 0.95
• LOG S: -2.91
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2