N-[(4-chlorophenyl)methyl]-1-(4-ethynylphenyl)-N-[(4-ethynylphenyl)methyl]methanamine | 1215171-58-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[(4-chlorophenyl)methyl]-1-(4-ethynylphenyl)-N-[(4-ethynylphenyl)methyl]methanamine
• CAS: 1215171-58-6
• 化学式: C₂₅H₂₀ClN
• 分子量: 369.894
• InChiKey: BGEDSGSPTVNQKS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  4-乙炔基苯甲醛 、 对氯苄胺 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 生成 N-(4-氯苄基)-1-(4-乙炔苯基)甲胺 、 N-[(4-chlorophenyl)methyl]-1-(4-ethynylphenyl)-N-[(4-ethynylphenyl)methyl]methanamine
  参考文献：
  名称：

  Practical Synthesis of a Cathepsin S Inhibitor: Route Identification, Purification Strategies, and Serendipitous Discovery of a Crystalline Salt Form

  摘要：

  A "redox economical" strategy resulted in it concise, modular synthesis Of Compound 1, it potent Cathepsin S inhibitor. Starting from three building blocks, crude drug substance was prepared in a two-step sequence in high yield. Efficient purification of the crude drug Substance wits accomplished via the formation of an unusual monoethyl oxalate salt.

  DOI：

  10.1021/jo902650b

文献信息

• Practical Synthesis of a Cathepsin S Inhibitor: Route Identification, Purification Strategies, and Serendipitous Discovery of a Crystalline Salt Form
  作者：Xiaohu Deng、Jimmy T. Liang、Matthew Peterson、Raymond Rynberg、Eugene Cheung、Neelakandha S. Mani

  DOI：10.1021/jo902650b

  日期：2010.3.19

  A "redox economical" strategy resulted in it concise, modular synthesis Of Compound 1, it potent Cathepsin S inhibitor. Starting from three building blocks, crude drug substance was prepared in a two-step sequence in high yield. Efficient purification of the crude drug Substance wits accomplished via the formation of an unusual monoethyl oxalate salt.