Methyl 4-[[(4-methoxycarbonylphenyl)methyl-[11,17,23-tris[bis[(4-methoxycarbonylphenyl)methyl]amino]-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate | 1258266-21-5

• 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: Methyl 4-[[(4-methoxycarbonylphenyl)methyl-[11,17,23-tris[bis[(4-methoxycarbonylphenyl)methyl]amino]-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate
• 英文别名: methyl 4-[[(4-methoxycarbonylphenyl)methyl-[11,17,23-tris[bis[(4-methoxycarbonylphenyl)methyl]amino]-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate
• CAS: 1258266-21-5
• 化学式: C₁₁₆H₁₁₆N₄O₂₈
• 分子量: 2014.21
• InChiKey: QQMNZHXLZDIRBY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  20
• 重原子数：
  148
• 可旋转键数：
  56
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  366
• 氢给体数：
  0
• 氢受体数：
  32

反应信息

• 作为反应物：
  描述：

  Methyl 4-[[(4-methoxycarbonylphenyl)methyl-[11,17,23-tris[bis[(4-methoxycarbonylphenyl)methyl]amino]-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate 在 水 、 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以95.4%的产率得到
  参考文献：
  名称：

  Aminocalix[4]arene: the effect of pH on the dynamics of gate and portals on the hydrophobic cavity

  摘要：

  The pH of a solution shows a significant effect on the dynamics of the gate (formed by eight benzylic functions) and portal on the hydrophobic cavity of receptor. At pH 5.8 the gate closes and prohibits the entry of anionic guests. However, at pH 7.3 the gate opens and allows the entry of anionic guests into the hydrophobic cavity. It is the first time that anionic receptor efficiently recognizes anionic guests. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.09.067
• 作为产物：
  描述：

  Methyl 4-[[(4-methoxycarbonylphenyl)methyl-[11,17,23-tris[bis[(4-methoxycarbonylphenyl)methyl]amino]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate 、 溴乙酸乙酯 在 potassium carbonate 、 sodium iodide 作用下， 以 乙腈 为溶剂， 反应 6.0h， 以89.8%的产率得到Methyl 4-[[(4-methoxycarbonylphenyl)methyl-[11,17,23-tris[bis[(4-methoxycarbonylphenyl)methyl]amino]-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate
  参考文献：
  名称：

  Aminocalix[4]arene: the effect of pH on the dynamics of gate and portals on the hydrophobic cavity

  摘要：

  The pH of a solution shows a significant effect on the dynamics of the gate (formed by eight benzylic functions) and portal on the hydrophobic cavity of receptor. At pH 5.8 the gate closes and prohibits the entry of anionic guests. However, at pH 7.3 the gate opens and allows the entry of anionic guests into the hydrophobic cavity. It is the first time that anionic receptor efficiently recognizes anionic guests. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.09.067

文献信息

• Aminocalix[4]arene: the effect of pH on the dynamics of gate and portals on the hydrophobic cavity
  作者：Satish Balasaheb Nimse、Keum-Soo Song、Junghoon Kim、Hyung-Sup Kim、Van-Thuan Nguyen、Woon-Young Eoum、Chan-Yong Jung、Van-Thao Ta、Taisun Kim

  DOI：10.1016/j.tetlet.2010.09.067

  日期：2010.11

  The pH of a solution shows a significant effect on the dynamics of the gate (formed by eight benzylic functions) and portal on the hydrophobic cavity of receptor. At pH 5.8 the gate closes and prohibits the entry of anionic guests. However, at pH 7.3 the gate opens and allows the entry of anionic guests into the hydrophobic cavity. It is the first time that anionic receptor efficiently recognizes anionic guests. (C) 2010 Elsevier Ltd. All rights reserved.