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

• ChemBase编号: 673006
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(=O)n2c([nH]1)ncn2)C
• InChI: InChI=1S/C16H24N6O3S/c1-11(2)6-20-3-4-21(14-9-26(24,25)8-13(14)20)7-12-5-15(23)22-16(19-12)17-10-18-22/h5,10-11,13-14H,3-4,6-9H2,1-2H3,(H,17,18,19)/t13-,14+/m1/s1
• InChIKey: AYAZJZKDNOMZBI-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.419749
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.6249686
• LogD (pH = 7.4): -0.36088547
• Log P: -0.25077114
• 摩尔折射率: 100.0471 cm^3
• 极化性: 38.108856 Å^3
• 极化表面积: 100.43 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: 1
• Log P: -0.01
• LOG S: -0.96
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 4