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

• ChemBase编号: 587759
• 分子式: C16H21F3N2O3S
• 平均质量: 378.4097496
• 单一同位素质量: 378.1224982
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(OC(F)(F)F)ccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3S/c1-2-20-6-7-21(15-11-25(22,23)10-14(15)20)9-12-4-3-5-13(8-12)24-16(17,18)19/h3-5,8,14-15H,2,6-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: FINKZAWLJZPJJJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4387999
• LogD (pH = 7.4): 2.2939477
• Log P: 2.3295727
• 摩尔折射率: 83.4119 cm^3
• 极化性: 34.516006 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.83
• LOG S: -2.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5