(4aS,7aR)-4-acetyl-N-[(2-fluorophenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 353397
• 分子式: C16H20FN3O4S
• 平均质量: 369.4111032
• 单一同位素质量: 369.11585536
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)NCc2c(F)cccc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)NCc1ccccc1F
• InChI: InChI=1S/C16H20FN3O4S/c1-11(21)19-6-7-20(15-10-25(23,24)9-14(15)19)16(22)18-8-12-4-2-3-5-13(12)17/h2-5,14-15H,6-10H2,1H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: PGBUEPIMTNTPNB-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9717259
• LogD (pH = 7.4): -0.9717258
• Log P: -0.97172576
• 摩尔折射率: 87.9252 cm^3
• 极化性: 34.841564 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -0.04
• LOG S: -3.17
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2