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

• ChemBase编号: 388195
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(C#N)cccc3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: N#Cc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-20(2)18(23)11-22-8-7-21(16-12-26(24,25)13-17(16)22)10-15-6-4-3-5-14(15)9-19/h3-6,16-17H,7-8,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: OYQBHXKQWBOBGP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(2-cyanophenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(2-cyanophenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(2-cyanobenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5859527
• LogD (pH = 7.4): -0.48530453
• Log P: -0.48385787
• 摩尔折射率: 99.0148 cm^3
• 极化性: 39.411865 Å^3
• 极化表面积: 84.72 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: 6
• 质子供体: 0
• Log P: -0.48
• LOG S: -3.11
• 极化表面积: 84.72 Å^2
• 可自由旋转的化学键: 4