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

• ChemBase编号: 396906
• 分子式: C18H25N3O5S
• 平均质量: 395.4732
• 单一同位素质量: 395.15149192
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O5S/c1-4-26-16-8-6-5-7-13(16)17(22)20-9-10-21(18(23)19(2)3)15-12-27(24,25)11-14(15)20/h5-8,14-15H,4,9-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: XKPPGRRYNDTACM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5619138
• LogD (pH = 7.4): -0.5619136
• Log P: -0.5619136
• 摩尔折射率: 99.8752 cm^3
• 极化性: 39.25763 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.39
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3