benzyl (2S)-3-methyl-2-[methyl-(7-octyl-1H-indol-4-yl)amino]butanoate | 160096-22-0

• 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: benzyl (2S)-3-methyl-2-[methyl-(7-octyl-1H-indol-4-yl)amino]butanoate
• CAS: 160096-22-0
• 化学式: C₂₉H₄₀N₂O₂
• 分子量: 448.649
• InChiKey: FYQWNJWXIMEURO-NDEPHWFRSA-N

物化性质

• 沸点：
  595.257±45.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.070±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  33
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  45.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  benzyl (2S)-3-methyl-2-[methyl-(7-octyl-1H-indol-4-yl)amino]butanoate 在 sodium carbonate 作用下， 以 二氯甲烷 为溶剂， 生成 ethyl (10S,13S)-9-methyl-5-octyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraene-13-carboxylate
  参考文献：
  名称：

  Protein kinase C modulators. Indolactams. 2.1 Alkylation of 4-nitroindole by Grignard reagents. Synthesis of (-)-7-octylindolactam V

  摘要：

  A method for the C-alkylation of 4-nitroindole at the 5 and 7 positions by alkyl Grignard reagents has been developed. The 4-nitro-7-octylindole thus prepared has been used as a starting material for the synthesis of the lyngbyatoxin analog, (-)-7-octylindolactam V.

  DOI：

  10.1016/s0040-4039(00)78434-6
• 作为产物：
  描述：

  1-辛基氯化镁, 1M IN METHF 在 palladium on activated charcoal 2,6-二甲基吡啶 、 dimethyl sulfide borane 、 氢气 作用下， 以 四氢呋喃 、 1,2-二氯乙烷 为溶剂， 生成 benzyl (2S)-3-methyl-2-[methyl-(7-octyl-1H-indol-4-yl)amino]butanoate
  参考文献：
  名称：

  Protein kinase C modulators. Indolactams. 2.1 Alkylation of 4-nitroindole by Grignard reagents. Synthesis of (-)-7-octylindolactam V

  摘要：

  A method for the C-alkylation of 4-nitroindole at the 5 and 7 positions by alkyl Grignard reagents has been developed. The 4-nitro-7-octylindole thus prepared has been used as a starting material for the synthesis of the lyngbyatoxin analog, (-)-7-octylindolactam V.

  DOI：

  10.1016/s0040-4039(00)78434-6

文献信息

• Protein kinase C modulators. Indolactams. 2.1 Alkylation of 4-nitroindole by Grignard reagents. Synthesis of (-)-7-octylindolactam V
  作者：James Quick、Bijali Saha

  DOI：10.1016/s0040-4039(00)78434-6

  日期：1994.11

  A method for the C-alkylation of 4-nitroindole at the 5 and 7 positions by alkyl Grignard reagents has been developed. The 4-nitro-7-octylindole thus prepared has been used as a starting material for the synthesis of the lyngbyatoxin analog, (-)-7-octylindolactam V.