(19-Benzyloxycarbonylamino-9,19-bis-hydroxymethyl-1,4,7,11,14,17-hexaoxa-cycloicos-9-yl)-carbamic acid benzyl ester | 623584-08-7

• 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: (19-Benzyloxycarbonylamino-9,19-bis-hydroxymethyl-1,4,7,11,14,17-hexaoxa-cycloicos-9-yl)-carbamic acid benzyl ester
• CAS: 623584-08-7
• 化学式: C₃₂H₄₆N₂O₁₂
• 分子量: 650.723
• InChiKey: HLIZJHPUFHHWMX-UEOVJWFCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.41
• 重原子数：
  46.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  172.5
• 氢给体数：
  4.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  (19-Benzyloxycarbonylamino-9,19-bis-hydroxymethyl-1,4,7,11,14,17-hexaoxa-cycloicos-9-yl)-carbamic acid benzyl ester 在 palladium on activated charcoal 2,2,6,6-tetramethyl-piperidine-N-oxyl 、 sodium hypochlorite 、 氢气 、 碳酸氢钠 作用下， 以 甲醇 、 水 、 乙腈 为溶剂， 反应 4.0h， 生成 9,19-Diamino-1,4,7,11,14,17-hexaoxa-cycloicosane-9,19-dicarboxylic acid
  参考文献：
  名称：

  Macrocyclic cis- and trans-bis(α-amino acids) and their intraannular Cu(II) complexes. Conformational in–out dichotomy and crystal packing

  摘要：

  Macrocyclic bis(alpha-amino acids) cis- and trans-2a-b were prepared from the selectively protected tris(hydroxymethyl)aminomethane 3. The X-ray structures of the free bis(amino acids) and/or of the corresponding Cu(II) complexes have been determined allowing an unambiguous configurational assessment. At the same time, conformational in-out dichotomy of the functional groups has been demonstrated in the bis(amino acids) as well as in their Cu(II) complexes. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(03)01232-8
• 作为产物：
  描述：

  在 盐酸 、 碳酸氢钠 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 5.0h， 生成 (19-Benzyloxycarbonylamino-9,19-bis-hydroxymethyl-1,4,7,11,14,17-hexaoxa-cycloicos-9-yl)-carbamic acid benzyl ester
  参考文献：
  名称：

  Macrocyclic cis- and trans-bis(α-amino acids) and their intraannular Cu(II) complexes. Conformational in–out dichotomy and crystal packing

  摘要：

  Macrocyclic bis(alpha-amino acids) cis- and trans-2a-b were prepared from the selectively protected tris(hydroxymethyl)aminomethane 3. The X-ray structures of the free bis(amino acids) and/or of the corresponding Cu(II) complexes have been determined allowing an unambiguous configurational assessment. At the same time, conformational in-out dichotomy of the functional groups has been demonstrated in the bis(amino acids) as well as in their Cu(II) complexes. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(03)01232-8