(4aR,7aS)-1-ethyl-4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 653674
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1oc(c2c(F)cccc2)cc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C19H23FN2O3S/c1-2-21-9-10-22(18-13-26(23,24)12-17(18)21)11-14-7-8-19(25-14)15-5-3-4-6-16(15)20/h3-8,17-18H,2,9-13H2,1H3/t17-,18+/m1/s1
• InChIKey: YITZCBFJJSZAEK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{[5-(2-fluorophenyl)furan-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[5-(2-fluorophenyl)-2-furyl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8950836
• LogD (pH = 7.4): 1.6424112
• Log P: 1.6686361
• 摩尔折射率: 97.9626 cm^3
• 极化性: 40.145847 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 2.45
• LOG S: -3.04
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4