1,8-bis-(3,4-dimethylpyrrole-2-carbonylamino)-3,6-dioxaoctane | 401817-66-1

• 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: 1,8-bis-(3,4-dimethylpyrrole-2-carbonylamino)-3,6-dioxaoctane
• 英文别名: 1,8-bis(3,4-dimethylpyrrole-2-carbonylamino)-3,6-dioxaoctane；N-[2-[2-[2-[(3,4-dimethyl-1H-pyrrole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxamide
• CAS: 401817-66-1
• 化学式: C₂₀H₃₀N₄O₄
• 分子量: 390.483
• InChiKey: PBNMCISTYCBXMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  28
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  108
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,1'-dihydroxymethylferrocene 、 1,8-bis-(3,4-dimethylpyrrole-2-carbonylamino)-3,6-dioxaoctane 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以35%的产率得到1,1'-[1,8-bis-(3,4-dimethylpyrrole-2-carbonylamino-5-diyldimethyl)-3,6-dioxaoctane]ferrocene
  参考文献：
  名称：

  Synthesis and dihydrogen phosphate binding properties of pyrrole containing ansa-ferrocenes

  摘要：

  Pyrrole-substituted alpha,omega -diamines varying in length and number of heteroatoms between the amine functionalities were reacted with 1,1'-ferrocenedimethanol to form ansa-ferrocenes. H-1-NMR binding studies in a 2% dimethylsulfoxide-d(6) solution of dichloromethane-d(2) establish a correlation between the affinity for tetrabutylammonium dihydrogen phosphate and the number of heteroatoms in the diamine. Further support for this conclusion came from electrochemical analyses. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(01)00931-7
• 作为产物：
  描述：

  3,4-dimethyl-pyrrole-2-carboxylic acid benzyl ester 在 palladium on activated charcoal 氢气 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成 1,8-bis-(3,4-dimethylpyrrole-2-carbonylamino)-3,6-dioxaoctane
  参考文献：
  名称：

  Synthesis and dihydrogen phosphate binding properties of pyrrole containing ansa-ferrocenes

  摘要：

  Pyrrole-substituted alpha,omega -diamines varying in length and number of heteroatoms between the amine functionalities were reacted with 1,1'-ferrocenedimethanol to form ansa-ferrocenes. H-1-NMR binding studies in a 2% dimethylsulfoxide-d(6) solution of dichloromethane-d(2) establish a correlation between the affinity for tetrabutylammonium dihydrogen phosphate and the number of heteroatoms in the diamine. Further support for this conclusion came from electrochemical analyses. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(01)00931-7