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

• ChemBase编号: 499255
• 分子式: C17H22ClFN2O3S
• 平均质量: 388.8845832
• 单一同位素质量: 388.10236947
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1c(c(ccc1Cl)C)F
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C17H22ClFN2O3S/c1-3-16(22)21-7-6-20(14-9-25(23,24)10-15(14)21)8-12-13(18)5-4-11(2)17(12)19/h4-5,14-15H,3,6-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VSKTYWZPXIDSCN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(6-chloro-2-fluoro-3-methylbenzyl)-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): 1.722066
• LogD (pH = 7.4): 1.7291601
• Log P: 1.7292513
• 摩尔折射率: 94.5535 cm^3
• 极化性: 37.602287 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: 1.78
• LOG S: -3.56
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3