3-tert-butyl-7-(2,3-dimethoxybenzyl)-4',4'-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-spiro-1'-cyclohexane-2',6'-dione | 1190956-83-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-tert-butyl-7-(2,3-dimethoxybenzyl)-4',4'-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-spiro-1'-cyclohexane-2',6'-dione
• 英文别名: 3-tert-butyl-7-[(2,3-dimethoxyphenyl)methyl]-5',5'-dimethyl-1-phenylspiro[4,6-dihydropyrazolo[3,4-b]pyridine-5,2'-cyclohexane]-1',3'-dione
• CAS: 1190956-83-2
• 化学式: C₃₂H₃₉N₃O₄
• 分子量: 529.679
• InChiKey: KDGLNFNEIBTADU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  39
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  73.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 3-tert-butyl-N-(2,3-dimethoxybenzyl)-1-phenyl-1H-pyrazol-5-amine 、 5,5-二甲基-1,3-环己二酮 反应 0.42h， 以85%的产率得到3-tert-butyl-7-(2,3-dimethoxybenzyl)-4',4'-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-spiro-1'-cyclohexane-2',6'-dione
  参考文献：
  名称：

  FourN⁷-alkoxybenzyl-substituted 4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-spiro-1′-cyclohexane-2′,6′-diones: hydrogen-bonded supramolecular structures in zero, one, two or three dimensions

  摘要：

  3-tert-Butyl-7-(4-methoxybenzyl)-4',4'-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-spiro-1'-cyclohexane-2',6'-dione, C31H37N3O3, (I), 3-tert-butyl-7-(2,3-dimethoxybenzyl)-4',4'-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-spiro-1'-cyclohexane-2',6'-dione, C32H39N3O4, (II), 3-tert-butyl-4',4'-dimethyl-7-(3,4-methylenedioxybenzyl)-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-spiro-1'-cyclohexane-2',6'-dione, C31H35N3O4, (III), and 3-tert-butyl-4',4'-dimethyl-1-phenyl-7-(3,4,5-trimethoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-spiro-1'-cyclohexane-2',6'-dione ethanol 0.67-solvate, C33H41N3O5 center dot-0.67C(2)H(6)O, (IV), all contain reduced pyridine rings having half-chair conformations. The molecules of (I) and (II) are linked into centrosymmetric dimers and simple chains, respectively, by C-H center dot center dot center dot O hydrogen bonds, augmented only in (I) by a C-H center dot center dot center dot pi hydrogen bond. The molecules of (III) are linked by a combination of C-H center dot center dot center dot O and C-H center dot center dot center dot pi hydrogen bonds into a chain of edge-fused centrosymmetric rings, further linked by weak hydrogen bonds into supramolecular arrays in two or three dimensions. The heterocyclic molecules in (IV) are linked by two independent C-H center dot center dot center dot O hydrogen bonds into sheets, from which the partial-occupancy ethanol molecules are pendent. The significance of this study lies in its finding of a very wide range of supramolecular aggregation modes dependent on rather modest changes in the peripheral substituents remote from the main hydrogen-bond acceptor sites.

  DOI：

  10.1107/s0108270108038778