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

• ChemBase编号: 512776
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C(C)C)CCN([C@@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H24N6O3S/c1-12(2)23-8-13(7-20-23)17(24)22-6-5-21(9-16-18-3-4-19-16)14-10-27(25,26)11-15(14)22/h3-4,7-8,12,14-15H,5-6,9-11H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: LVHJMNOKXGDVSS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8574799
• LogD (pH = 7.4): -1.2466427
• Log P: -1.2213386
• 摩尔折射率: 110.8873 cm^3
• 极化性: 39.05268 Å^3
• 极化表面积: 104.19 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: 1
• Log P: -0.94
• LOG S: -2.57
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4