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

• ChemBase编号: 538147
• 分子式: C14H16F2N2O3S
• 平均质量: 330.3502464
• 单一同位素质量: 330.08496982
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)F)F)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H16F2N2O3S/c1-17-4-5-18(13-8-22(20,21)7-12(13)17)14(19)9-2-3-10(15)11(16)6-9/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: VPNZTBQEXYJZOA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,4-difluorobenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,4-difluorobenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,4-difluorobenzoyl)-4-methyloctahydrothieno[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): 0.110787906
• LogD (pH = 7.4): 0.18265498
• Log P: 0.18365264
• 摩尔折射率: 76.3549 cm^3
• 极化性: 29.836481 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.0
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1