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

• ChemBase编号: 625168
• 分子式: C18H23FN2O3S
• 平均质量: 366.4502232
• 单一同位素质量: 366.14134183
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1F)C1CCC1
• InChI: InChI=1S/C18H23FN2O3S/c19-15-7-2-1-4-14(15)10-20-8-9-21(18(22)13-5-3-6-13)17-12-25(23,24)11-16(17)20/h1-2,4,7,13,16-17H,3,5-6,8-12H2/t16-,17+/m0/s1
• InChIKey: KQPWYTNACFDHFE-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 57.69 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1121655
• LogD (pH = 7.4): 1.135311
• Log P: 1.1356143
• 摩尔折射率: 92.0808 cm^3
• 极化性: 36.861866 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3