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

• ChemBase编号: 630657
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)N(CC)CC)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: CCN(C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)CC
• InChI: InChI=1S/C17H24N4O4S/c1-3-19(4-2)17(23)21-10-9-20(14-11-26(24,25)12-15(14)21)16(22)13-7-5-6-8-18-13/h5-8,14-15H,3-4,9-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SCHUMAFENLAAEY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N,N-diethyl-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N,N-diethyl-6,6-dioxo-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N,N-diethyl-4-(2-pyridinylcarbonyl)hexahydrothieno[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): -0.8792719
• LogD (pH = 7.4): -0.87925667
• Log P: -0.8792565
• 摩尔折射率: 95.6317 cm^3
• 极化性: 37.688095 Å^3
• 极化表面积: 90.89 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: -0.27
• LOG S: -3.05
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 3