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

• ChemBase编号: 780642
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)F)C(C)C
• InChI: InChI=1S/C18H25FN2O3S/c1-12(2)18(22)21-7-6-20(16-10-25(23,24)11-17(16)21)9-14-4-5-15(19)13(3)8-14/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PIHWJQQFVATWIO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-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): 1.6210252
• LogD (pH = 7.4): 1.6675661
• Log P: 1.6681929
• 摩尔折射率: 94.3232 cm^3
• 极化性: 37.504883 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: 1.97
• LOG S: -3.57
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3