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

• ChemBase编号: 394742
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncc[nH]3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H24N4O2S/c1-11(2)7-17-5-6-18(8-14-15-3-4-16-14)13-10-21(19,20)9-12(13)17/h3-4,11-13H,5-10H2,1-2H3,(H,15,16)/t12-,13+/m1/s1
• InChIKey: JVWZXMKIRCGROL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9559178
• LogD (pH = 7.4): -0.35956153
• Log P: -0.2593473
• 摩尔折射率: 81.619 cm^3
• 极化性: 33.182907 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -0.7
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4