(4aS,7aR)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 390573
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(n4cncc4)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H20N4O3S/c1-19-8-9-21(16-11-25(23,24)10-15(16)19)17(22)13-2-4-14(5-3-13)20-7-6-18-12-20/h2-7,12,15-16H,8-11H2,1H3/t15-,16+/m1/s1
• InChIKey: YSXRFLDEUJKAMD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[4-(imidazol-1-yl)benzoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90551746
• LogD (pH = 7.4): -0.37243253
• Log P: -0.33858675
• 摩尔折射率: 103.8705 cm^3
• 极化性: 37.400063 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.69
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2