3-[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]-5-fluorobenzonitrile

• ChemBase编号: 448503
• 分子式: C18H22FN3O3S
• 平均质量: 379.4489832
• 单一同位素质量: 379.1365908
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(C#N)cc(c3)F)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H22FN3O3S/c1-12(2)9-21-3-4-22(17-11-26(24,25)10-16(17)21)18(23)14-5-13(8-20)6-15(19)7-14/h5-7,12,16-17H,3-4,9-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YAMKLUQURLXUIE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-5-fluorobenzonitrile
• IUPAC传统名: 3-[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-5-fluorobenzonitrile
• 别名: 3-fluoro-5-{[(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): 0.7984851
• LogD (pH = 7.4): 1.1348237
• Log P: 1.14135
• 摩尔折射率: 95.6043 cm^3
• 极化性: 37.394493 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: 0.75
• LOG S: -2.87
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3