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

• ChemBase编号: 690614
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccc(C(=O)C)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-3-19-8-9-20(16-11-25(23,24)10-15(16)19)17(22)18-14-6-4-13(5-7-14)12(2)21/h4-7,15-16H,3,8-11H2,1-2H3,(H,18,22)/t15-,16+/m1/s1
• InChIKey: DFCJRBZSTHPROG-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.823883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29320243
• LogD (pH = 7.4): -0.13619144
• Log P: -0.13377123
• 摩尔折射率: 95.5348 cm^3
• 极化性: 37.261032 Å^3
• 极化表面积: 86.79 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: 0.57
• LOG S: -2.35
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3