(4aS,7aR)-1-[(2,5-difluorophenyl)methyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 740963
• 分子式: C16H20F2N2O3S
• 平均质量: 358.4034064
• 单一同位素质量: 358.11626995
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1c(ccc(c1)F)F
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(F)ccc1F
• InChI: InChI=1S/C16H20F2N2O3S/c1-2-16(21)20-6-5-19(14-9-24(22,23)10-15(14)20)8-11-7-12(17)3-4-13(11)18/h3-4,7,14-15H,2,5-6,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: HSJQDPHEPYPYKE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,5-difluorophenyl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,5-difluorophenyl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-difluorobenzyl)-4-propionyloctahydrothieno[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): 0.7479314
• LogD (pH = 7.4): 0.754404
• Log P: 0.75448716
• 摩尔折射率: 84.9239 cm^3
• 极化性: 33.673576 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: 1.28
• LOG S: -2.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3