| 1346242-65-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 1346242-65-6
• 化学式: C₂₄H₂₀Cl₂N₂O₄
• 分子量: 471.34
• InChiKey: WBNHFTWXVMBKHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.32
• 重原子数：
  32.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  68.73
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 甲醇 、 锂硼氢 作用下， 反应 15.0h， 以72%的产率得到4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-6-(4-methoxybenzyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
  参考文献：
  名称：

  7-Oxopyrrolopyridine-derived DPP4 inhibitors—mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site

  摘要：

  Design, synthesis, and SAR of 7-oxopyrrolopyridine-derived DPP4 inhibitors are described. The preferred stereochemistry of these atropisomeric biaryl analogs has been identified as Sa. Compound (+)-3t, with a K-i against DPP4, DPP8, and DPP9 of 0.37 nM, 2.2, and 5.7 mu M, respectively, showed a significant improvement in insulin response after single doses of 3 and 10 mu mol/kg in ob/ob mice. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.074
• 作为产物：
  描述：

  4-(2,4-dichlorobenzylidene)-1-(4-methoxybenzyl)pyrrolidine-2,3-dione 在 硝酸 、 溶剂黄146 作用下， 反应 2.0h， 生成
  参考文献：
  名称：

  7-Oxopyrrolopyridine-derived DPP4 inhibitors—mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site

  摘要：

  Design, synthesis, and SAR of 7-oxopyrrolopyridine-derived DPP4 inhibitors are described. The preferred stereochemistry of these atropisomeric biaryl analogs has been identified as Sa. Compound (+)-3t, with a K-i against DPP4, DPP8, and DPP9 of 0.37 nM, 2.2, and 5.7 mu M, respectively, showed a significant improvement in insulin response after single doses of 3 and 10 mu mol/kg in ob/ob mice. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.074