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

• ChemBase编号: 847405
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)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)CC(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(2)8-19(23)22-7-6-21(17-12-26(24,25)13-18(17)22)11-16-5-3-4-15(9-16)10-20/h3-5,9,14,17-18H,6-8,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: JIWNCBJTKJEGFT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aS,7aR)-4-(3-methylbutanoyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(4aS,7aR)-4-(3-methylbutanoyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• 别名: 3-{[(4aS*,7aR*)-4-(3-methylbutanoyl)-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): 1.0122185
• LogD (pH = 7.4): 1.056177
• Log P: 1.0567672
• 摩尔折射率: 99.3623 cm^3
• 极化性: 39.719334 Å^3
• 极化表面积: 81.48 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: 1.43
• LOG S: -3.42
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 4