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

• ChemBase编号: 526201
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-12-5-6-14(13(2)9-12)17(22)20-7-8-21(18(23)19(3)4)16-11-26(24,25)10-15(16)20/h5-6,9,15-16H,7-8,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: BFOQFZFJNUPNPO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26579216
• LogD (pH = 7.4): 0.2657925
• Log P: 0.2657925
• 摩尔折射率: 98.7458 cm^3
• 极化性: 38.392498 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.37
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1