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

• ChemBase编号: 717868
• 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)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H23FN2O3S/c19-15-6-1-3-13(9-15)10-20-7-8-21(18(22)14-4-2-5-14)17-12-25(23,24)11-16(17)20/h1,3,6,9,14,16-17H,2,4-5,7-8,10-12H2/t16-,17+/m0/s1
• InChIKey: FAGVESNHJMSAOT-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1022501
• LogD (pH = 7.4): 1.1351779
• Log P: 1.1356143
• 摩尔折射率: 92.0808 cm^3
• 极化性: 36.861996 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3