1,3-bis[3-[4-(tert-butoxycarbonylaminomethyl)benzyl]thioureidomethyl]benzene | 329771-57-5

• 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: 1,3-bis[3-[4-(tert-butoxycarbonylaminomethyl)benzyl]thioureidomethyl]benzene
• 英文别名: tert-butyl N-[[4-[[[3-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamothioylamino]methyl]phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]carbamate
• CAS: 329771-57-5
• 化学式: C₃₆H₄₈N₆O₄S₂
• 分子量: 692.947
• InChiKey: LTSORCQKUGNKEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  48
• 可旋转键数：
  16
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  189
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,3-bis[3-[4-(tert-butoxycarbonylaminomethyl)benzyl]thioureidomethyl]benzene 在 碳酸氢钠 、 三氟乙酸 作用下， 以 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 3.0h， 生成 1,3-bis[3-[4-[3-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)thioureidomethyl]benzyl]thioureidomethyl]benzene
  参考文献：
  名称：

  Carbohydrate-Based Receptors with Multiple Thiourea Binding Sites. Multipoint Hydrogen Bond Recognition of Dicarboxylates and Monosaccharides

  摘要：

  The binding properties of multitopic sugar thiourea receptors toward dicarboxylate and monosaccharide guests have been examined taking glutarate and octyl P-D-glucopyranoside as model ligands. For the anionic hydrogen bond acceptor, both the complex stoichiometry and the association constants (K-as) were found to be strongly dependent on the relative disposition of recognition elements in the host. In contrast, for the glucoside guest a 1:1 stoichiometry was observed in all cases, the K-as values being largely independent of the unbound state provided that geometrically equivalent supramolecular topologies can be achieved.

  DOI：

  10.1021/jo001508n
• 作为产物：
  描述：

  1,3-二(异硫氰酸基甲基)苯 、 1-(N-Boc-氨基甲基)-4-(氨基甲基)苯 以 二氯甲烷 为溶剂， 反应 3.0h， 以65%的产率得到1,3-bis[3-[4-(tert-butoxycarbonylaminomethyl)benzyl]thioureidomethyl]benzene
  参考文献：
  名称：

  Carbohydrate-Based Receptors with Multiple Thiourea Binding Sites. Multipoint Hydrogen Bond Recognition of Dicarboxylates and Monosaccharides

  摘要：

  The binding properties of multitopic sugar thiourea receptors toward dicarboxylate and monosaccharide guests have been examined taking glutarate and octyl P-D-glucopyranoside as model ligands. For the anionic hydrogen bond acceptor, both the complex stoichiometry and the association constants (K-as) were found to be strongly dependent on the relative disposition of recognition elements in the host. In contrast, for the glucoside guest a 1:1 stoichiometry was observed in all cases, the K-as values being largely independent of the unbound state provided that geometrically equivalent supramolecular topologies can be achieved.

  DOI：

  10.1021/jo001508n

文献信息

• Carbohydrate-Based Receptors with Multiple Thiourea Binding Sites. Multipoint Hydrogen Bond Recognition of Dicarboxylates and Monosaccharides
  作者：Juan M. Benito、Marta Gómez-García、José L. Jiménez Blanco、Carmen Ortiz Mellet、José M. García Fernández

  DOI：10.1021/jo001508n

  日期：2001.2.1

  The binding properties of multitopic sugar thiourea receptors toward dicarboxylate and monosaccharide guests have been examined taking glutarate and octyl P-D-glucopyranoside as model ligands. For the anionic hydrogen bond acceptor, both the complex stoichiometry and the association constants (K-as) were found to be strongly dependent on the relative disposition of recognition elements in the host. In contrast, for the glucoside guest a 1:1 stoichiometry was observed in all cases, the K-as values being largely independent of the unbound state provided that geometrically equivalent supramolecular topologies can be achieved.