(4aR,7aS)-N-[3-(3-fluorophenyl)phenyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 785064
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3cc(c4cc(F)ccc4)ccc3)CCN[C@H]2C1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C19H20FN3O3S/c20-15-5-1-3-13(9-15)14-4-2-6-16(10-14)22-19(24)23-8-7-21-17-11-27(25,26)12-18(17)23/h1-6,9-10,17-18,21H,7-8,11-12H2,(H,22,24)/t17-,18+/m0/s1
• InChIKey: VQQMCKMYTJHAAA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N-[3-(3-fluorophenyl)phenyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N-[3-(3-fluorophenyl)phenyl]-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N-(3'-fluorobiphenyl-3-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.231098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6365867
• LogD (pH = 7.4): 1.3358421
• Log P: 1.3586527
• 摩尔折射率: 100.4413 cm^3
• 极化性: 40.40293 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.35
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2