(4aS,7aR)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 364220
• 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)c3cc(c4ncc[nH]4)ccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N4O3S/c1-20-7-8-21(15-11-25(23,24)10-14(15)20)17(22)13-4-2-3-12(9-13)16-18-5-6-19-16/h2-6,9,14-15H,7-8,10-11H2,1H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: SUPUMXZDHHGBKY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.624077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93446326
• LogD (pH = 7.4): -0.22504024
• Log P: -0.195451
• 摩尔折射率: 103.9785 cm^3
• 极化性: 37.393333 Å^3
• 极化表面积: 86.37 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: 1
• Log P: -0.36
• LOG S: -2.83
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2