(4aS,7aR)-4-ethyl-N-(2-methoxy-5-methylphenyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 356174
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(ccc(c3)C)OC)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C17H25N3O4S/c1-4-19-7-8-20(15-11-25(22,23)10-14(15)19)17(21)18-13-9-12(2)5-6-16(13)24-3/h5-6,9,14-15H,4,7-8,10-11H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: JVIZLWAKAOGHRO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-ethyl-N-(2-methoxy-5-methylphenyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-ethyl-N-(2-methoxy-5-methylphenyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-ethyl-N-(2-methoxy-5-methylphenyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 11.855852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50670004
• LogD (pH = 7.4): 0.66193074
• Log P: 0.6643314
• 摩尔折射率: 96.6364 cm^3
• 极化性: 37.80463 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3