(4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 822317
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncc[nH]3)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H22N6O2S/c1-11-12(19-10-18-11)6-20-4-5-21(7-15-16-2-3-17-15)14-9-24(22,23)8-13(14)20/h2-3,10,13-14H,4-9H2,1H3,(H,16,17)(H,18,19)/t13-,14+/m1/s1
• InChIKey: DFEXGABIYYLDRB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-imidazol-2-ylmethyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.60258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.268889
• LogD (pH = 7.4): -1.9183781
• Log P: -1.846276
• 摩尔折射率: 89.9112 cm^3
• 极化性: 35.85807 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -0.81
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4