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

• ChemBase编号: 463635
• 分子式: C15H18F2N2O3S
• 平均质量: 344.3768264
• 单一同位素质量: 344.10061989
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H18F2N2O3S/c1-10(20)19-5-4-18(14-8-23(21,22)9-15(14)19)7-11-2-3-12(16)13(17)6-11/h2-3,6,14-15H,4-5,7-9H2,1H3/t14-,15+/m0/s1
• InChIKey: LCJXKAIKHZLOMP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(3,4-difluorophenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(3,4-difluorophenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(3,4-difluorobenzyl)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): 0.04327361
• LogD (pH = 7.4): 0.053815246
• Log P: 0.05395132
• 摩尔折射率: 80.297 cm^3
• 极化性: 31.851667 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2