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

• ChemBase编号: 473627
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C)c1cc(cc(c1)C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C15H22N2O4S2/c1-11-6-12(2)8-13(7-11)23(20,21)17-5-4-16(3)14-9-22(18,19)10-15(14)17/h6-8,14-15H,4-5,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: JMKDUBHEQSHBBS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-dimethylbenzenesulfonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-dimethylbenzenesulfonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-dimethylphenyl)sulfonyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.65726095
• LogD (pH = 7.4): 0.6801818
• Log P: 0.68048203
• 摩尔折射率: 89.084 cm^3
• 极化性: 36.316933 Å^3
• 极化表面积: 74.76 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.55
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 1