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

• ChemBase编号: 336113
• 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)Cc3cc(c(cc3)Cl)Cl)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H18Cl2N2O3S/c1-18-4-5-19(14-9-23(21,22)8-13(14)18)15(20)7-10-2-3-11(16)12(17)6-10/h2-3,6,13-14H,4-5,7-9H2,1H3/t13-,14+/m1/s1
• InChIKey: HSVRUJXNIJDRET-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3,4-dichlorophenyl)acetyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3,4-dichlorophenyl)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,4-dichlorophenyl)acetyl]-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): 0.9725303
• LogD (pH = 7.4): 1.0848657
• Log P: 1.0865035
• 摩尔折射率: 89.5831 cm^3
• 极化性: 36.22545 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: 1.75
• LOG S: -3.44
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2