4-[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile

• ChemBase编号: 511654
• 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)c3ccc(C#N)cc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-13(2)10-20-7-8-21(17-12-25(23,24)11-16(17)20)18(22)15-5-3-14(9-19)4-6-15/h3-6,13,16-17H,7-8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RKKAMDUWGUFEQS-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6040431
• LogD (pH = 7.4): 0.9906224
• Log P: 0.9986481
• 摩尔折射率: 95.3879 cm^3
• 极化性: 37.67235 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: 0.77
• LOG S: -2.76
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3