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

• ChemBase编号: 739469
• 分子式: C18H20FN3O4S
• 平均质量: 393.4325032
• 单一同位素质量: 393.11585536
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(C#N)cc(c3)F)CCN2C(=O)C(C)C)C1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C18H20FN3O4S/c1-11(2)17(23)21-3-4-22(16-10-27(25,26)9-15(16)21)18(24)13-5-12(8-20)6-14(19)7-13/h5-7,11,15-16H,3-4,9-10H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XYWDZNQFADQPHJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,7aR)-4-(2-methylpropanoyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-5-fluorobenzonitrile
• IUPAC传统名: 3-[(4aS,7aR)-4-(2-methylpropanoyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-5-fluorobenzonitrile
• 别名: 3-fluoro-5-{[(4aS*,7aR*)-4-isobutyryl-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): 0.36746284
• LogD (pH = 7.4): 0.36746335
• Log P: 0.36746335
• 摩尔折射率: 95.3327 cm^3
• 极化性: 37.161697 Å^3
• 极化表面积: 98.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -3.3
• 极化表面积: 98.55 Å^2
• 可自由旋转的化学键: 2