N-[4,7-dimethoxy-2-(carboethoxy)indan-2-yl]-2-[(N-carbo-2,2-dimethylethoxy)amino]indan-2-carboxamide | 255906-23-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-[4,7-dimethoxy-2-(carboethoxy)indan-2-yl]-2-[(N-carbo-2,2-dimethylethoxy)amino]indan-2-carboxamide
• CAS: 255906-23-1
• 化学式: C₂₉H₃₆N₂O₇
• 分子量: 524.614
• InChiKey: VDBCTLAUGNNDMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.28
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  112.19
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-[4,7-dimethoxy-2-(carboethoxy)indan-2-yl]-2-[(N-carbo-2,2-dimethylethoxy)amino]indan-2-carboxamide 反应 0.5h， 以76%的产率得到cyclo[(2-amino-4,7-dimethoxyindan-2-carboxylic acid) (2-aminoindan-2-carboxylic acid)]
  参考文献：
  名称：

  Organic crystal engineering with piperazine-2,5-diones. 1. Crystal packing of piperazinediones derived from substituted 2-aminoindan-2-carboxylic acids

  摘要：

  We have postulated that molecules engineered to participate in three chemically distinct and linearly independent intermolecular interactions will self-assemble in a predictable fashion. Six prototypes for molecules capable of manifesting such interactions were synthesized from 2-amino-indan-2-carboxylic acid, 2-amino-5,6-dimethylindan-2-carboxylic acid, and 2-amino-4,7-dimethoxyindan-2-carboxylic acid. These piperazinediones were characterized in solution by NMR spectroscopy and in the solid state by X-ray crystallography. "Ladder-like" intermolecular amide-to-amide hydrogen bonding interactions were observed in each case, establishing tape structures parallel to one crystallographic axis. Tape morphology varied depending on the arene substitution pattern and was governed by the development of arene and/or van der Waals contact interactions. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00925-4
• 作为产物：
  描述：

  ethyl 2-amino-4,7-dimethoxyindan-2-carboxylate 在 sodium hydroxide 、 碳酸氢钠 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 、 sodium chloride 作用下， 以 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 50.0h， 生成 N-[4,7-dimethoxy-2-(carboethoxy)indan-2-yl]-2-[(N-carbo-2,2-dimethylethoxy)amino]indan-2-carboxamide
  参考文献：
  名称：

  Organic crystal engineering with piperazine-2,5-diones. 1. Crystal packing of piperazinediones derived from substituted 2-aminoindan-2-carboxylic acids

  摘要：

  We have postulated that molecules engineered to participate in three chemically distinct and linearly independent intermolecular interactions will self-assemble in a predictable fashion. Six prototypes for molecules capable of manifesting such interactions were synthesized from 2-amino-indan-2-carboxylic acid, 2-amino-5,6-dimethylindan-2-carboxylic acid, and 2-amino-4,7-dimethoxyindan-2-carboxylic acid. These piperazinediones were characterized in solution by NMR spectroscopy and in the solid state by X-ray crystallography. "Ladder-like" intermolecular amide-to-amide hydrogen bonding interactions were observed in each case, establishing tape structures parallel to one crystallographic axis. Tape morphology varied depending on the arene substitution pattern and was governed by the development of arene and/or van der Waals contact interactions. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00925-4