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

• ChemBase编号: 388950
• 分子式: C18H28N6O2S
• 平均质量: 392.51892
• 单一同位素质量: 392.19944517
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncc[nH]3)CCN2Cc2n[nH]c(c2)CC(C)C)C1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C18H28N6O2S/c1-13(2)7-14-8-15(22-21-14)9-23-5-6-24(10-18-19-3-4-20-18)17-12-27(25,26)11-16(17)23/h3-4,8,13,16-17H,5-7,9-12H2,1-2H3,(H,19,20)(H,21,22)/t16-,17+/m0/s1
• InChIKey: DBQIWVAITNBKFN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.610269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6032935
• LogD (pH = 7.4): 0.034249417
• Log P: 0.060150016
• 摩尔折射率: 104.4759 cm^3
• 极化性: 41.35316 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.41
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6