(4aR,7aS)-1-ethyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 401007
• 分子式: C13H17F3N4O3S
• 平均质量: 366.3592896
• 单一同位素质量: 366.09734608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C(F)(F)F)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N4O3S/c1-2-19-3-4-20(10-7-24(22,23)6-9(10)19)12(21)8-5-11(18-17-8)13(14,15)16/h5,9-10H,2-4,6-7H2,1H3,(H,17,18)/t9-,10+/m1/s1
• InChIKey: PYXRSLHVUYTBJT-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.331948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3639069
• LogD (pH = 7.4): -0.30538726
• Log P: -0.25705937
• 摩尔折射率: 79.8373 cm^3
• 极化性: 30.403725 Å^3
• 极化表面积: 86.37 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: -0.41
• LOG S: -2.83
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3