4-Adamantan-2-ylmethyl-3-amino-pyrrole-1,2-dicarboxylic acid 1-ethyl ester 2-methyl ester | 135851-06-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4-Adamantan-2-ylmethyl-3-amino-pyrrole-1,2-dicarboxylic acid 1-ethyl ester 2-methyl ester
• CAS: 135851-06-8
• 化学式: C₂₀H₂₈N₂O₄
• 分子量: 360.453
• InChiKey: HYXFQYXLUNGXNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.48
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  83.55
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4-Adamantan-2-ylmethyl-3-amino-pyrrole-1,2-dicarboxylic acid 1-ethyl ester 2-methyl ester 在 sodium carbonate 作用下， 以 甲醇 为溶剂， 反应 48.0h， 生成 4-Adamantan-2-ylmethyl-3-amino-1H-pyrrole-2-carboxylic acid methyl ester
  参考文献：
  名称：

  Structure-based design of inhibitors of purine nucleoside phosphorylase. 2. 9-Alicyclic and 9-heteroalicyclic derivatives of 9-deazaguanine

  摘要：

  Alicyclic and heteroalicyclic derivatives of 9-deazaguanine (2-amino-1,5-dihydro-4H-pyrrolo[3,2-d][pyrimidin-4-one) d] [pyrimidin-4-one) are, with one exception, potent inhibitors of purine nucleoside phosphorylase (PNP) equaling the corresponding 9-arylmethyl derivatives previously investigated. The mode of binding of these compounds to PNP was determined by X-ray crystallography.

  DOI：

  10.1021/jm00065a007
• 作为产物：
  描述：

  氯甲酸乙酯 、 在 1,5-二氮杂双环[4.3.0]壬-5-烯 作用下， 以 二氯甲烷 为溶剂， 生成 4-Adamantan-2-ylmethyl-3-amino-pyrrole-1,2-dicarboxylic acid 1-ethyl ester 2-methyl ester
  参考文献：
  名称：

  Structure-based design of inhibitors of purine nucleoside phosphorylase. 2. 9-Alicyclic and 9-heteroalicyclic derivatives of 9-deazaguanine

  摘要：

  Alicyclic and heteroalicyclic derivatives of 9-deazaguanine (2-amino-1,5-dihydro-4H-pyrrolo[3,2-d][pyrimidin-4-one) d] [pyrimidin-4-one) are, with one exception, potent inhibitors of purine nucleoside phosphorylase (PNP) equaling the corresponding 9-arylmethyl derivatives previously investigated. The mode of binding of these compounds to PNP was determined by X-ray crystallography.

  DOI：

  10.1021/jm00065a007