(S)-1-(2-(2-(3-(3-methoxyphenethyl)-2-oxoimidazolidin-1-yl)ethylamino)-acetyl)pyrrolidine-2-carbonitrile | 1207841-13-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-1-(2-(2-(3-(3-methoxyphenethyl)-2-oxoimidazolidin-1-yl)ethylamino)-acetyl)pyrrolidine-2-carbonitrile
• 英文别名: (2S)-1-[2-[2-[3-[2-(3-methoxyphenyl)ethyl]-2-oxoimidazolidin-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile
• CAS: 1207841-13-1
• 化学式: C₂₁H₂₉N₅O₃
• 分子量: 399.493
• InChiKey: IVIPGIAFNSOFJD-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  29
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  88.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (S)-1-(2-(2-(3-(3-methoxyphenethyl)-2-oxoimidazolidin-1-yl)ethylamino)-acetyl)pyrrolidine-2-carbonitrile 、 草酸 以 异丙醇 为溶剂， 生成 (S)-1-(2-(2-(3-(3-methoxyphenethyl)-2-oxoimidazolidin-1-yl)ethylamino)-acetyl)pyrrolidine-2-carbonitrile oxalate
  参考文献：
  名称：

  Synthesis and Evaluation of Novel Compounds as Potent Dipeptidyl Peptidase IV Inhibitors

  摘要：

  A series of new 2-cyanopyrrolidine derivatives with constrained imidazolidin ring were synthesized. Their structures were confirmed by 1H NMR spectroscopy and/or mass spectrometry, and their activities were evaluated in vitro. They were proven to possess submicromolar inhibitory activities against dipeptidyl peptidase IV.

  DOI：

  10.1080/00397910902919522
• 作为产物：
  描述：

  (S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile 2,2,2-trifluoroacetate 、 1-(2-bromoethyl)-3-(3-methoxyphenethyl)imidazolidin-2-one 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 48.5h， 生成 (S)-1-(2-(2-(3-(3-methoxyphenethyl)-2-oxoimidazolidin-1-yl)ethylamino)-acetyl)pyrrolidine-2-carbonitrile
  参考文献：
  名称：

  Synthesis and Evaluation of Novel Compounds as Potent Dipeptidyl Peptidase IV Inhibitors

  摘要：

  A series of new 2-cyanopyrrolidine derivatives with constrained imidazolidin ring were synthesized. Their structures were confirmed by 1H NMR spectroscopy and/or mass spectrometry, and their activities were evaluated in vitro. They were proven to possess submicromolar inhibitory activities against dipeptidyl peptidase IV.

  DOI：

  10.1080/00397910902919522