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

• ChemBase编号: 846981
• 分子式: C17H23FN2O3S
• 平均质量: 354.4395232
• 单一同位素质量: 354.14134183
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C17H23FN2O3S/c1-12(2)17(21)20-8-7-19(9-13-3-5-14(18)6-4-13)15-10-24(22,23)11-16(15)20/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JSZDPDMXEQFIDM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-fluorophenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-fluorophenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-fluorobenzyl)-4-isobutyryloctahydrothieno[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): 1.1201189
• LogD (pH = 7.4): 1.1543176
• Log P: 1.1547714
• 摩尔折射率: 89.282 cm^3
• 极化性: 35.74585 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: 1.51
• LOG S: -3.07
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3