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

• ChemBase编号: 764144
• 分子式: C15H18Cl2N2O3S
• 平均质量: 377.28602
• 单一同位素质量: 376.04151881
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(c(c3)Cl)C)Cl)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C15H18Cl2N2O3S/c1-9-11(16)5-10(6-12(9)17)15(20)19-4-3-18(2)13-7-23(21,22)8-14(13)19/h5-6,13-14H,3-4,7-8H2,1-2H3/t13-,14+/m1/s1
• InChIKey: DXEAAVMRWOAFDX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-dichloro-4-methylbenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-dichloro-4-methylbenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dichloro-4-methylbenzoyl)-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): 1.5444473
• LogD (pH = 7.4): 1.6187254
• Log P: 1.6197596
• 摩尔折射率: 90.5729 cm^3
• 极化性: 35.925358 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: 1.77
• LOG S: -3.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1