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

• ChemBase编号: 776102
• 分子式: C14H16Cl2N2O3S
• 平均质量: 363.25944
• 单一同位素质量: 362.02586874
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(Cl)ccc3)Cl)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H16Cl2N2O3S/c1-17-5-6-18(12-8-22(20,21)7-11(12)17)14(19)9-3-2-4-10(15)13(9)16/h2-4,11-12H,5-8H2,1H3/t11-,12+/m1/s1
• InChIKey: CQPNSQQSPYSIEL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dichlorobenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dichlorobenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dichlorobenzoyl)-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): 1.0385212
• LogD (pH = 7.4): 1.105415
• Log P: 1.1063381
• 摩尔折射率: 85.5317 cm^3
• 极化性: 34.215267 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: 1.48
• LOG S: -3.11
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1