tert-butyl (R)-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-3-methyl-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carboxylate | 1261999-40-9

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: tert-butyl (R)-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-3-methyl-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
• CAS: 1261999-40-9
• 化学式: C₂₃H₃₅N₅O₅
• 分子量: 461.561
• InChiKey: SNSPBTSEJUFFRH-HSZRJFAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  33.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  118.55
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (R)-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-3-methyl-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carboxylate 、 2-氰基-5-氟溴苄 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 C₃₁H₃₉FN₆O₅
  参考文献：
  名称：

  Discovery of new chemotype dipeptidyl peptidase IV inhibitors having (R)-3-amino-3-methyl piperidine as a pharmacophore

  摘要：

  Structures containing the (R)-3-amino-3-methyl piperidine unit as a new pharmacophore moiety have been shown to possess moderate inhibitory activity for DPP-4 with good pharmacokinetics profile. One of these compounds was found to have good oral bioavailability and PK/PD profile in ZF-rat. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.101
• 作为产物：
  描述：

  在 palladium on carbon 、 甲酸铵 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以82%的产率得到tert-butyl (R)-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-3-methyl-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
  参考文献：
  名称：

  Discovery of new chemotype dipeptidyl peptidase IV inhibitors having (R)-3-amino-3-methyl piperidine as a pharmacophore

  摘要：

  Structures containing the (R)-3-amino-3-methyl piperidine unit as a new pharmacophore moiety have been shown to possess moderate inhibitory activity for DPP-4 with good pharmacokinetics profile. One of these compounds was found to have good oral bioavailability and PK/PD profile in ZF-rat. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.101