(4aR,7aS)-1-ethyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 660751
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CSC)CCN([C@@H]2C1)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C15H22N2O4S2/c1-3-16-6-7-17(13-10-23(19,20)9-12(13)16)15(18)14-5-4-11(21-14)8-22-2/h4-5,12-13H,3,6-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: GKYAUXZUKNGNNP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{5-[(methylthio)methyl]-2-furoyl}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): -0.12426872
• LogD (pH = 7.4): -0.05059904
• Log P: -0.049574133
• 摩尔折射率: 90.5886 cm^3
• 极化性: 35.826374 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.28
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4