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

• ChemBase编号: 516640
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(F)cccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H22FN3O4S/c1-24-9-8-19-6-7-20(15-11-25(22,23)10-14(15)19)16(21)18-13-5-3-2-4-12(13)17/h2-5,14-15H,6-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: IFHMOCNYULINJT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.398647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.037213914
• LogD (pH = 7.4): 0.046282254
• Log P: 0.047499735
• 摩尔折射率: 91.6433 cm^3
• 极化性: 35.80429 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4