(4aS,7aR)-4-ethyl-N-[3-(methylsulfanyl)phenyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 683483
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(SC)ccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C16H23N3O3S2/c1-3-18-7-8-19(15-11-24(21,22)10-14(15)18)16(20)17-12-5-4-6-13(9-12)23-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: GLQMIDHIDVCSQU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-ethyl-N-[3-(methylsulfanyl)phenyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-ethyl-N-[3-(methylsulfanyl)phenyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-ethyl-N-[3-(methylthio)phenyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.151781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77362955
• LogD (pH = 7.4): 0.93431115
• Log P: 0.9367984
• 摩尔折射率: 97.8909 cm^3
• 极化性: 38.38784 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3