4-{[(4aS,7aR)-4-(2-methylpropanoyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 378051
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-13(2)18(22)21-8-7-20(16-11-25(23,24)12-17(16)21)10-15-5-3-14(9-19)4-6-15/h3-6,13,16-17H,7-8,10-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ACMGUJUVUXFBNK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,7aR)-4-(2-methylpropanoyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(4aS,7aR)-4-(2-methylpropanoyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• 别名: 4-{[(4aS*,7aR*)-4-isobutyryl-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): 0.82052106
• LogD (pH = 7.4): 0.86753225
• Log P: 0.86816573
• 摩尔折射率: 94.7872 cm^3
• 极化性: 37.882366 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: 0.9
• LOG S: -2.87
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3