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

• ChemBase编号: 444427
• 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)c3c(c(ccc3F)C)F)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C16H20F2N2O4S/c1-10-2-3-11(17)14(15(10)18)16(22)20-5-4-19(6-7-21)12-8-25(23,24)9-13(12)20/h2-3,12-13,21H,4-9H2,1H3/t12-,13+/m1/s1
• InChIKey: FPCKYKNLPHCXBX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,6-difluoro-3-methylbenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,6-difluoro-3-methylbenzoyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(2,6-difluoro-3-methylbenzoyl)-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): -0.02934444
• LogD (pH = 7.4): 0.0064954045
• Log P: 0.006972016
• 摩尔折射率: 87.6884 cm^3
• 极化性: 34.09602 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.56
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3