12-[(12-Benzyloxycarbonylamino-1,4,7,10-tetraoxa-cyclotridecane-12-carbonyl)-amino]-1,4,7,10-tetraoxa-cyclotridecane-12-carboxylic acid methyl ester | 497967-91-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 12-[(12-Benzyloxycarbonylamino-1,4,7,10-tetraoxa-cyclotridecane-12-carbonyl)-amino]-1,4,7,10-tetraoxa-cyclotridecane-12-carboxylic acid methyl ester
• 英文别名: methyl 12-[[12-(phenylmethoxycarbonylamino)-1,4,7,10-tetraoxacyclotridecane-12-carbonyl]amino]-1,4,7,10-tetraoxacyclotridecane-12-carboxylate
• CAS: 497967-91-6
• 化学式: C₂₉H₄₄N₂O₁₃
• 分子量: 628.674
• InChiKey: MRSSTWRMVZHDLB-UHFFFAOYSA-N

物化性质

• 沸点：
  812.4±65.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.16
• 重原子数：
  44.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  167.57
• 氢给体数：
  2.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  12-[(12-Benzyloxycarbonylamino-1,4,7,10-tetraoxa-cyclotridecane-12-carbonyl)-amino]-1,4,7,10-tetraoxa-cyclotridecane-12-carboxylic acid methyl ester 在 palladium on activated charcoal 氨 、 氢气 作用下， 以 甲醇 为溶剂， 反应 24.0h， 生成 2,5,8,11,18,21,24,27-octaoxa-14,29-diaza-dispiro[12.2.12.2]triacontane-15,30-dione
  参考文献：
  名称：

  α-Amino acids and dioxopiperazines crowned at the α-carbons with polyether macrorings. Synthesis, complexation and self-assembling properties

  摘要：

  Crowned alpha-amino acids 7a-c and their dioxopiperazine derivatives 12a-c were prepared from the easily accessible masked tris(hydroxymethyl)aminomethane 1. X-Ray crystal structures of the free as well as alkali metal ion coordinated compounds were investigated. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01065-7
• 作为产物：
  描述：

  12-Benzyloxycarbonylamino-1,4,7,10-tetraoxa-cyclotridecane-12-carboxylic acid 在 palladium on activated charcoal benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 氢气 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 乙醚 、 二氯甲烷 为溶剂， 反应 120.25h， 生成 12-[(12-Benzyloxycarbonylamino-1,4,7,10-tetraoxa-cyclotridecane-12-carbonyl)-amino]-1,4,7,10-tetraoxa-cyclotridecane-12-carboxylic acid methyl ester
  参考文献：
  名称：

  α-Amino acids and dioxopiperazines crowned at the α-carbons with polyether macrorings. Synthesis, complexation and self-assembling properties

  摘要：

  Crowned alpha-amino acids 7a-c and their dioxopiperazine derivatives 12a-c were prepared from the easily accessible masked tris(hydroxymethyl)aminomethane 1. X-Ray crystal structures of the free as well as alkali metal ion coordinated compounds were investigated. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01065-7