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

• ChemBase编号: 465686
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c(F)cccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O4S/c18-14-4-2-1-3-13(14)5-6-17(22)20-8-7-19(9-10-21)15-11-25(23,24)12-16(15)20/h1-4,15-16,21H,5-12H2/t15-,16+/m1/s1
• InChIKey: HYWDYMOZVZGGQS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(2-fluorophenyl)propanoyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(2-fluorophenyl)propanoyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[3-(2-fluorophenyl)propanoyl]-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): -0.30595404
• LogD (pH = 7.4): -0.22554505
• Log P: -0.22441727
• 摩尔折射率: 91.0832 cm^3
• 极化性: 36.41188 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.74
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5