2-[(4aR,7aS)-6,6-dioxo-4-(piperidine-1-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 842165
• 分子式: C16H28N4O4S
• 平均质量: 372.48292
• 单一同位素质量: 372.1831264
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCCC3)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H28N4O4S/c1-17(2)15(21)10-19-8-9-20(14-12-25(23,24)11-13(14)19)16(22)18-6-4-3-5-7-18/h13-14H,3-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: CVPTTYXGFCIIMD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(piperidine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-6,6-dioxo-4-(piperidine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(piperidin-1-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8813388
• LogD (pH = 7.4): -1.8734615
• Log P: -1.8733602
• 摩尔折射率: 93.5639 cm^3
• 极化性: 37.364555 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.37
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2