(4aR,7aS)-1-ethyl-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 752001
• 分子式: C13H20F4N2O4S
• 平均质量: 376.3675128
• 单一同位素质量: 376.10799101
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCC(C(F)F)(F)F)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H20F4N2O4S/c1-2-18-3-4-19(10-7-24(21,22)6-9(10)18)11(20)5-23-8-13(16,17)12(14)15/h9-10,12H,2-8H2,1H3/t9-,10+/m1/s1
• InChIKey: ZIQUOZIRWVVTOX-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.743109
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7495538
• LogD (pH = 7.4): -0.608393
• Log P: -0.6062608
• 摩尔折射率: 75.682 cm^3
• 极化性: 30.28821 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.64
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6