(15-Hydroxymethyl-1,4,7,10,13-pentaoxa-cyclohexadec-15-yl)-carbamic acid benzyl ester | 497967-78-9

• 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: (15-Hydroxymethyl-1,4,7,10,13-pentaoxa-cyclohexadec-15-yl)-carbamic acid benzyl ester
• CAS: 497967-78-9
• 化学式: C₂₀H₃₁NO₈
• 分子量: 413.468
• InChiKey: BYYIMZMVGQAVRG-UHFFFAOYSA-N

物化性质

• 沸点：
  607.2±55.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.74
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  104.71
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  (15-Hydroxymethyl-1,4,7,10,13-pentaoxa-cyclohexadec-15-yl)-carbamic acid benzyl ester 在 2,2,6,6-tetramethyl-piperidine-N-oxyl 、 sodium hypochlorite 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 碳酸氢钠 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 120.0h， 生成 15-[(15-Benzyloxycarbonylamino-1,4,7,10,13-pentaoxa-cyclohexadecane-15-carbonyl)-amino]-1,4,7,10,13-pentaoxa-cyclohexadecane-15-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
• 作为产物：
  描述：

  10,13,16,19,22,25-Hexaoxa-7-aza-dispiro[5.1.15.2]pentacosane 在 盐酸 、 碳酸氢钠 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 9.0h， 生成 (15-Hydroxymethyl-1,4,7,10,13-pentaoxa-cyclohexadec-15-yl)-carbamic acid benzyl 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