6,6-Dimethyl-2-(2-methylpropyl)-5,7-dihydroindazol-4-one | 1414356-96-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6,6-Dimethyl-2-(2-methylpropyl)-5,7-dihydroindazol-4-one
• 英文别名: 6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydroindazol-4-one
• CAS: 1414356-96-9
• 化学式: C₁₃H₂₀N₂O
• 分子量: 220.315
• InChiKey: UQDJNUGFTCHSOO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  6,6-Dimethyl-2-(2-methylpropyl)-5,7-dihydroindazol-4-one 在 盐酸 、 甲醇 、 titanium(IV) tetraethanolate 、 sodium tetrahydroborate 、 乙醇 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 生成
  参考文献：
  名称：

  Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates

  摘要：

  A set of low molecular weight compounds containing a hydroxyethylamine (HEA) core structure with different prime side alkyl substituted 4,5,6,7-tetrahydrobenzazoles and one 4,5,6,7-tetrahydropyridinoazole was synthesized. Striking differences were observed on potencies in the BACE-1 enzymatic and cellular assays depending on the nature of the heteroatoms in the bicyclic ring, from the low active compound 4 to inhibitor 6, displaying BACE-1 IC50 values of 44 nM (enzyme assay) and 65 nM (cell-based assay). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.097
• 作为产物：
  描述：

  2-dimethylaminomethylene-5,5-dimethylcyclohexane-1,3-dione 在 三氟乙酸 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 6,6-Dimethyl-2-(2-methylpropyl)-5,7-dihydroindazol-4-one
  参考文献：
  名称：

  Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates

  摘要：

  A set of low molecular weight compounds containing a hydroxyethylamine (HEA) core structure with different prime side alkyl substituted 4,5,6,7-tetrahydrobenzazoles and one 4,5,6,7-tetrahydropyridinoazole was synthesized. Striking differences were observed on potencies in the BACE-1 enzymatic and cellular assays depending on the nature of the heteroatoms in the bicyclic ring, from the low active compound 4 to inhibitor 6, displaying BACE-1 IC50 values of 44 nM (enzyme assay) and 65 nM (cell-based assay). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.097