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

• ChemBase编号: 622518
• 分子式: C19H25FN2O4S
• 平均质量: 396.4762032
• 单一同位素质量: 396.15190651
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H25FN2O4S/c20-15-4-6-16(7-5-15)26-11-10-21-8-9-22(19(23)14-2-1-3-14)18-13-27(24,25)12-17(18)21/h4-7,14,17-18H,1-3,8-13H2/t17-,18+/m0/s1
• InChIKey: WUZNVCLDEQTADL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(4-fluorophenoxy)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(4-fluorophenoxy)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[2-(4-fluorophenoxy)ethyl]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): 0.9910963
• LogD (pH = 7.4): 1.0543221
• Log P: 1.0551908
• 摩尔折射率: 98.0204 cm^3
• 极化性: 39.41199 Å^3
• 极化表面积: 66.92 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: 1.85
• LOG S: -3.67
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5