(4aR,7aS)-1-[2-(2,3-difluoro-4-methylphenoxy)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 820309
• 分子式: C15H18F2N2O4S
• 平均质量: 360.3762264
• 单一同位素质量: 360.09553451
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3c(c(c(cc3)C)F)F)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1ccc(c(c1F)F)C
• InChI: InChI=1S/C15H18F2N2O4S/c1-9-2-3-12(15(17)14(9)16)23-6-13(20)19-5-4-18-10-7-24(21,22)8-11(10)19/h2-3,10-11,18H,4-8H2,1H3/t10-,11+/m0/s1
• InChIKey: WFEIKDACHFGRHX-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(2,3-difluoro-4-methylphenoxy)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(2,3-difluoro-4-methylphenoxy)acetyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(2,3-difluoro-4-methylphenoxy)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.512283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7485422
• LogD (pH = 7.4): -0.046259947
• Log P: -0.023244774
• 摩尔折射率: 81.393 cm^3
• 极化性: 32.529427 Å^3
• 极化表面积: 75.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.17
• 极化表面积: 75.71 Å^2