18-[(18-Amino-1,4,7,10,13,16-hexaoxa-cyclononadecane-18-carbonyl)-amino]-1,4,7,10,13,16-hexaoxa-cyclononadecane-18-carboxylic acid methyl ester | 497967-96-1

• 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: 18-[(18-Amino-1,4,7,10,13,16-hexaoxa-cyclononadecane-18-carbonyl)-amino]-1,4,7,10,13,16-hexaoxa-cyclononadecane-18-carboxylic acid methyl ester
• CAS: 497967-96-1
• 化学式: C₂₉H₅₄N₂O₁₅
• 分子量: 670.752
• InChiKey: UTEVLLTVZLUNJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.06
• 重原子数：
  46.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  192.18
• 氢给体数：
  2.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  18-[(18-Amino-1,4,7,10,13,16-hexaoxa-cyclononadecane-18-carbonyl)-amino]-1,4,7,10,13,16-hexaoxa-cyclononadecane-18-carboxylic acid methyl ester 在 氨 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以64%的产率得到2,5,8,11,14,17,24,27,30,33,36,39-Dodecaoxa-20,41-diaza-dispiro[18.2.18.2]dotetracontane-21,42-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：

  (18-Hydroxymethyl-1,4,7,10,13,16-hexaoxa-cyclononadec-18-yl)-carbamic acid benzyl ester 在 palladium on activated charcoal 2,2,6,6-tetramethyl-piperidine-N-oxyl 、 sodium hypochlorite 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 氢气 、 碳酸氢钠 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 乙醚 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 120.25h， 生成 18-[(18-Amino-1,4,7,10,13,16-hexaoxa-cyclononadecane-18-carbonyl)-amino]-1,4,7,10,13,16-hexaoxa-cyclononadecane-18-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