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

• ChemBase编号: 693542
• 分子式: C17H25N3O4S2
• 平均质量: 399.5281
• 单一同位素质量: 399.1286483
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)CCCc1cccs1
• InChI: InChI=1S/C17H25N3O4S2/c1-18(2)17(22)20-9-8-19(14-11-26(23,24)12-15(14)20)16(21)7-3-5-13-6-4-10-25-13/h4,6,10,14-15H,3,5,7-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DENWPFXJQVLNJA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[4-(thiophen-2-yl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[4-(thiophen-2-yl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[4-(2-thienyl)butanoyl]hexahydrothieno[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): 0.021133417
• LogD (pH = 7.4): 0.02113378
• Log P: 0.021133786
• 摩尔折射率: 98.9607 cm^3
• 极化性: 39.307262 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.1
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4