3-Amino-1-(2-methylpropyl)pyrrolidine-3-carbonitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 3-Amino-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
• 英文别名: 3-amino-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
• 化学式: C₉H₁₇N₃
• 分子量: 167.254
• InChiKey: DLDDLNCCIQAHNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  53
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (R)-2-cyclohexylmethyl-4-morpholin-4-yl-4-oxo-butyric acid 、 3-Amino-1-(2-methylpropyl)pyrrolidine-3-carbonitrile 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (R)-N-((R)-3-cyano-1-isobutylpyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-morpholino-4-oxobutanamide 、
  参考文献：
  名称：

  Identification of a novel class of succinyl-nitrile-based Cathepsin S inhibitors

  摘要：

  The synthesis and in vitro activities of a series of suceinyl-nitrile-based inhibitors of Cathepsin S are described. Several members of this class show nanomolar inhibition of the target enzyme as well as cellular potency. The inhibitors displaying the greatest potency contain N-alkyl substituted piperidine and pyrrolidine rings spiro-fused to the alpha-carbon of the P1 residue. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.046
• 作为产物：
  描述：

  N-isobutyl-3-pyrrolidinone 、 氰化钠 在 氨 、 magnesium sulfate 、 氯化铵 作用下， 以 甲醇 为溶剂， 生成 3-Amino-1-(2-methylpropyl)pyrrolidine-3-carbonitrile
  参考文献：
  名称：

  Identification of a novel class of succinyl-nitrile-based Cathepsin S inhibitors

  摘要：

  The synthesis and in vitro activities of a series of suceinyl-nitrile-based inhibitors of Cathepsin S are described. Several members of this class show nanomolar inhibition of the target enzyme as well as cellular potency. The inhibitors displaying the greatest potency contain N-alkyl substituted piperidine and pyrrolidine rings spiro-fused to the alpha-carbon of the P1 residue. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.046