tert-butyl (R)-(1-(([1,1'-biphenyl]-4-ylmethyl)amino)-3-(1H-indol-3-yl)-1-thioxopropan-2-yl)carbamate | 1228540-88-2

• 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: tert-butyl (R)-(1-(([1,1'-biphenyl]-4-ylmethyl)amino)-3-(1H-indol-3-yl)-1-thioxopropan-2-yl)carbamate
• CAS: 1228540-88-2
• 化学式: C₂₉H₃₁N₃O₂S
• 分子量: 485.65
• InChiKey: TYKDVDFMYDTRPV-AREMUKBSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.39
• 重原子数：
  35.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  66.15
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (R)-(1-(([1,1'-biphenyl]-4-ylmethyl)amino)-3-(1H-indol-3-yl)-1-thioxopropan-2-yl)carbamate 、 3-苯基丙酰肼 在 silver benzoate 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 以74%的产率得到tert-butyl (R)-(1-(4-([1,1'-biphenyl]-4-ylmethyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)carbamate
  参考文献：
  名称：

  Multi-gram scale mercury-free synthesis of optically pure 3,4,5-trisubstituted 1,2,4-triazoles using silver benzoate

  摘要：

  We report a new method using silver benzoate instead of mercury salts as a key reagent for the synthesis of 3,4,5-trisubstituted 1,2,4-triazoles. This method allows the introduction of a large variety of substituents in the three positions. We demonstrated that we could introduce one chiral center without any loss of the optical purity. This method is compatible with at least multi-gram scale-up. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.03.037
• 作为产物：
  描述：

  4-氨基乙基联苯 、 BOC-D-色氨酸 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 劳森试剂 作用下， 以 二氯甲烷 、 乙二醇二甲醚 为溶剂， 反应 2.5h， 以73%的产率得到tert-butyl (R)-(1-(([1,1'-biphenyl]-4-ylmethyl)amino)-3-(1H-indol-3-yl)-1-thioxopropan-2-yl)carbamate
  参考文献：
  名称：

  Multi-gram scale mercury-free synthesis of optically pure 3,4,5-trisubstituted 1,2,4-triazoles using silver benzoate

  摘要：

  We report a new method using silver benzoate instead of mercury salts as a key reagent for the synthesis of 3,4,5-trisubstituted 1,2,4-triazoles. This method allows the introduction of a large variety of substituents in the three positions. We demonstrated that we could introduce one chiral center without any loss of the optical purity. This method is compatible with at least multi-gram scale-up. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.03.037