3-{[(4aS,7aR)-4-cyclobutanecarbonyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 592574
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H23N3O3S/c20-10-14-3-1-4-15(9-14)11-21-7-8-22(19(23)16-5-2-6-16)18-13-26(24,25)12-17(18)21/h1,3-4,9,16-18H,2,5-8,11-13H2/t17-,18+/m0/s1
• InChIKey: ZHBAITAARPLDRQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.80773634
• LogD (pH = 7.4): 0.8484638
• Log P: 0.8490085
• 摩尔折射率: 97.586 cm^3
• 极化性: 38.997746 Å^3
• 极化表面积: 81.48 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: 0.95
• LOG S: -3.0
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3