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

• ChemBase编号: 416741
• 分子式: C16H20ClN3O4S
• 平均质量: 385.8657
• 单一同位素质量: 385.08630482
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Nc3ccc(Cl)cc3)CCN2C(=O)CC)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O4S/c1-2-15(21)19-7-8-20(14-10-25(23,24)9-13(14)19)16(22)18-12-5-3-11(17)4-6-12/h3-6,13-14H,2,7-10H2,1H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: NWORJLFWPMBGCU-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.483248
• LogD (pH = 7.4): 0.4832477
• Log P: 0.48324817
• 摩尔折射率: 94.0863 cm^3
• 极化性: 37.001225 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: 1.0
• LOG S: -2.87
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2