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

• ChemBase编号: 817179
• 分子式: C16H20F4N2O2S
• 平均质量: 380.4008128
• 单一同位素质量: 380.11816177
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(C(F)(F)F)ccc(c1)F)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O2S/c1-2-21-5-6-22(15-10-25(23,24)9-14(15)21)8-11-7-12(17)3-4-13(11)16(18,19)20/h3-4,7,14-15H,2,5-6,8-10H2,1H3/t14-,15+/m1/s1
• InChIKey: DYMGYBTXSJRXKS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[5-fluoro-2-(trifluoromethyl)benzyl]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): 1.2269586
• LogD (pH = 7.4): 1.898061
• Log P: 1.9190115
• 摩尔折射率: 86.5317 cm^3
• 极化性: 33.561714 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4