3-[3-isobutyl-4-(1-isobutyl-7-methoxy-6-methyl-indan-4-yl)-phenyl]-propionitrile | 888328-91-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 3-[3-isobutyl-4-(1-isobutyl-7-methoxy-6-methyl-indan-4-yl)-phenyl]-propionitrile
• 英文别名: 3-[4-[7-methoxy-6-methyl-1-(2-methylpropyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-methylpropyl)phenyl]propanenitrile
• CAS: 888328-91-4
• 化学式: C₂₈H₃₇NO
• 分子量: 403.608
• InChiKey: OJIPFRHOPQNAGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  30
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-[3-isobutyl-4-(1-isobutyl-7-methoxy-6-methyl-indan-4-yl)-phenyl]-propionitrile 在 三溴化硼 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.5h， 生成 trifluoro-methanesulfonic acid 7-[4-(2-cyano-ethyl)-2-isobutyl-phenyl]-3-isobutyl-5-methyl-indan-4-yl ester
  参考文献：
  名称：

  Diphenylindane-Based Proteomimetics Reproduce the Projection of the i, i+3, i+4, and i+7 Residues on an α-Helix

  摘要：

  The design of a nonpeptidic scaffold based on 4,7-diphenyl-1,6-disubstituted indanes mimicking i, i+3, i+4, and i+7 residues of an alpha-helix has been described, and its synthesis has been accomplished. This strategy makes general approaches possible to helix mimetic scaffolds that could be targeted to different proteins by changing the nature of the substituents.

  DOI：

  10.1021/ol052956q
• 作为产物：
  描述：

  6-Methyl-7-methoxy-1-indanon 在 palladium on activated charcoal 、 四(三苯基膦)钯 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 正丁基锂 、 cerium(III) chloride 、 氢气 、 caesium carbonate 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， -75.0~120.0 ℃ 、101.33 kPa 条件下， 反应 43.5h， 生成 3-[3-isobutyl-4-(1-isobutyl-7-methoxy-6-methyl-indan-4-yl)-phenyl]-propionitrile
  参考文献：
  名称：

  Diphenylindane-Based Proteomimetics Reproduce the Projection of the i, i+3, i+4, and i+7 Residues on an α-Helix

  摘要：

  The design of a nonpeptidic scaffold based on 4,7-diphenyl-1,6-disubstituted indanes mimicking i, i+3, i+4, and i+7 residues of an alpha-helix has been described, and its synthesis has been accomplished. This strategy makes general approaches possible to helix mimetic scaffolds that could be targeted to different proteins by changing the nature of the substituents.

  DOI：

  10.1021/ol052956q

文献信息

• α-Helix mimetics: Outwards and upwards
  作者：Madura K.P. Jayatunga、Sam Thompson、Andrew D. Hamilton

  DOI：10.1016/j.bmcl.2013.12.003

  日期：2014.2
• Diphenylindane-Based Proteomimetics Reproduce the Projection of the <i>i</i>, <i>i</i>+3, <i>i</i>+4, and <i>i</i>+7 Residues on an α-Helix
  作者：In Chul Kim、Andrew D. Hamilton

  DOI：10.1021/ol052956q

  日期：2006.4.1

  The design of a nonpeptidic scaffold based on 4,7-diphenyl-1,6-disubstituted indanes mimicking i, i+3, i+4, and i+7 residues of an alpha-helix has been described, and its synthesis has been accomplished. This strategy makes general approaches possible to helix mimetic scaffolds that could be targeted to different proteins by changing the nature of the substituents.