tert-butyl (R)-5-benzyl-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-1-(3-ethoxypropyl)-3-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate | 1261999-56-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: tert-butyl (R)-5-benzyl-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-1-(3-ethoxypropyl)-3-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
• CAS: 1261999-56-7
• 化学式: C₃₅H₅₁N₅O₇
• 分子量: 653.819
• InChiKey: BQRLWKIIMGPBBU-PGUFJCEWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.82
• 重原子数：
  47.0
• 可旋转键数：
  10.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  126.03
• 氢给体数：
  1.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (R)-5-benzyl-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-1-(3-ethoxypropyl)-3-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate 在 palladium on carbon 、 甲酸铵 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 tert-butyl (R)-5-benzyl-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-2-mercapto-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
• 作为产物：
  描述：

  1-溴-3-乙氧基丙烷 、 tert-butyl (R)-5-benzyl-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-3-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 tert-butyl (R)-5-benzyl-6-(3-((tert-butoxycarbonyl)amino)-3-methylpiperidin-1-yl)-1-(3-ethoxypropyl)-3-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-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