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

• ChemBase编号: 745949
• 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]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H20ClN3O4S/c1-18(2)16(22)20-8-7-19(13-9-25(23,24)10-14(13)20)15(21)11-3-5-12(17)6-4-11/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SYEQFZLHGVAIMV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(4-chlorobenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(4-chlorobenzoyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(4-chlorobenzoyl)-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): -0.15700588
• LogD (pH = 7.4): -0.15700562
• Log P: -0.15700562
• 摩尔折射率: 93.4682 cm^3
• 极化性: 36.813946 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: 0.32
• LOG S: -3.6
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1