(4aR,7aS)-1-ethyl-4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 550028
• 分子式: C15H22N2O3S3
• 平均质量: 374.54178
• 单一同位素质量: 374.07925557
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)SCC)CCN([C@@H]2C1)CC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C15H22N2O3S3/c1-3-16-7-8-17(12-10-23(19,20)9-11(12)16)15(18)13-5-6-14(22-13)21-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: SFESZEMLQNTWIV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[5-(ethylsulfanyl)thiophene-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[5-(ethylthio)-2-thienyl]carbonyl}octahydrothieno[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): 1.1600199
• LogD (pH = 7.4): 1.2144413
• Log P: 1.2151812
• 摩尔折射率: 94.2772 cm^3
• 极化性: 37.61569 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4