(4aS,7aR)-1-[2-(2,4-difluorophenyl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 612398
• 分子式: C16H20F2N2O4S
• 平均质量: 374.4028064
• 单一同位素质量: 374.11118457
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(cc(cc3)F)F)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C16H20F2N2O4S/c17-12-2-1-11(13(18)8-12)7-16(22)20-4-3-19(5-6-21)14-9-25(23,24)10-15(14)20/h1-2,8,14-15,21H,3-7,9-10H2/t14-,15+/m1/s1
• InChIKey: OVCUMOUAGJSQHF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2,4-difluorophenyl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2,4-difluorophenyl)acetyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2,4-difluorophenyl)acetyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6032698
• LogD (pH = 7.4): -0.52734315
• Log P: -0.526284
• 摩尔折射率: 86.6986 cm^3
• 极化性: 34.361244 Å^3
• 极化表面积: 77.92 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: 0.56
• LOG S: -2.41
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4