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

• ChemBase编号: 411417
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCCC3)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)C1CCCC1
• InChI: InChI=1S/C16H27N3O4S/c1-17(2)15(20)9-18-7-8-19(16(21)12-5-3-4-6-12)14-11-24(22,23)10-13(14)18/h12-14H,3-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LKSQFUGAKWYVEM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-cyclopentanecarbonyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-cyclopentanecarbonyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(cyclopentylcarbonyl)-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): -1.1771499
• LogD (pH = 7.4): -1.168708
• Log P: -1.1685992
• 摩尔折射率: 89.553 cm^3
• 极化性: 36.207764 Å^3
• 极化表面积: 78.0 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: 0.2
• LOG S: -3.29
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3