(4aR,7aS)-1-(2-methylpropyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 831346
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CCN2Cc2nc3n(n2)cccn3)CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nn2c(n1)nccc2)C
• InChI: InChI=1S/C16H24N6O2S/c1-12(2)8-20-6-7-21(14-11-25(23,24)10-13(14)20)9-15-18-16-17-4-3-5-22(16)19-15/h3-5,12-14H,6-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: CYSOWTSCUQRHFM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.3816636
• LogD (pH = 7.4): 0.6234903
• Log P: 0.6773074
• 摩尔折射率: 106.3948 cm^3
• 极化性: 37.58079 Å^3
• 极化表面积: 83.7 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: 7
• 质子供体: 0
• Log P: 0.21
• LOG S: -1.03
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4