3-(4,7-dibutyl-3-oxo-2,3-dihydro-1H-inden-5-yl)propanoic acid | 1373042-32-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 3-(4,7-dibutyl-3-oxo-2,3-dihydro-1H-inden-5-yl)propanoic acid
• 英文别名: 3-(4,7-Dibutyl-3-oxo-1,2-dihydroinden-5-yl)propanoic acid
• CAS: 1373042-32-0
• 化学式: C₂₀H₂₈O₃
• 分子量: 316.441
• InChiKey: SPRKHBVNUUXVFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  23
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1,4-二-N-丁基苯 在 哌啶 、 aluminum (III) chloride 、 正丁基锂 、 草酰氯 、 palladium 10% on activated carbon 、 水 、 氢气 、 溴 、 碘 、 对甲苯磺酸 、 N,N-二甲基甲酰胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 吡啶 、 二硫化碳 、 hexanes 、 乙醇 、 二氯甲烷 、 溶剂黄146 、 甲苯 为溶剂， -60.0~60.0 ℃ 、6.0 MPa 条件下， 反应 126.75h， 生成 3-(4,7-dibutyl-3-oxo-2,3-dihydro-1H-inden-5-yl)propanoic acid
  参考文献：
  名称：

  Building Blocks for Oligospiroketal (OSK) Rods and Evaluation of Their Influence on Rod Rigidity

  摘要：

  We report on the synthesis of three new sleeves and their incorporation in OSK rods. The structures of these sleeves are based on neo-inositol, terephthalaldehyde diacetals, and indacene. To quantify the influence of the sleeves on rod rigidity, we applied the worm-like chain (WLC) model on the new rods and found that this approach is rather disappointing. As the chief cause of this result, we assume that the rigidity of typical molecular rods largely exceeds the rigidity of polymers, which were successfully described by the WLC model. Alternatively, we suggest quantifying the rigidity of molecular rods by fitting an empirical function on the end-to-end distance distribution curve obtained by MD simulations. After checking various function types, the Levy-Martin function proved to be most suitable for this purpose. On the basis of this function, we defined the Levy-Martin parameter and suggest using this parameter for the characterization of the rigidity of molecular rods.

  DOI：

  10.1021/jo300266b

文献信息

• Building Blocks for Oligospiroketal (OSK) Rods and Evaluation of Their Influence on Rod Rigidity
  作者：Pablo Wessig、Kristian Möllnitz

  DOI：10.1021/jo300266b

  日期：2012.4.20

  We report on the synthesis of three new sleeves and their incorporation in OSK rods. The structures of these sleeves are based on neo-inositol, terephthalaldehyde diacetals, and indacene. To quantify the influence of the sleeves on rod rigidity, we applied the worm-like chain (WLC) model on the new rods and found that this approach is rather disappointing. As the chief cause of this result, we assume that the rigidity of typical molecular rods largely exceeds the rigidity of polymers, which were successfully described by the WLC model. Alternatively, we suggest quantifying the rigidity of molecular rods by fitting an empirical function on the end-to-end distance distribution curve obtained by MD simulations. After checking various function types, the Levy-Martin function proved to be most suitable for this purpose. On the basis of this function, we defined the Levy-Martin parameter and suggest using this parameter for the characterization of the rigidity of molecular rods.