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

• ChemBase编号: 720236
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccccc3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C17H25N3O3S/c1-18(2)17(21)11-20-9-8-19(10-14-6-4-3-5-7-14)15-12-24(22,23)13-16(15)20/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IFQQWZKCBKDDSJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-benzyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-benzyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-benzyl-6,6-dioxidohexahydrothieno[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): -0.7692153
• LogD (pH = 7.4): -0.34908557
• Log P: -0.33995408
• 摩尔折射率: 93.2932 cm^3
• 极化性: 37.569973 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.14
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4