| 192654-75-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 192654-75-4
• 化学式: C₄₈H₅₀N₆O₄
• 分子量: 774.963
• InChiKey: GJZUESNIZUJYLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.66
• 重原子数：
  58.0
• 可旋转键数：
  0.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  122.88
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 dimethyl sulfide borane 作用下， 以 四氢呋喃 为溶剂， 以72%的产率得到1,5,16,20,24,35-Hexazaoctacyclo[18.18.10.17,11.110,14.126,30.129,33.140,44.143,47]tetrapentaconta-7(54),8,10,12,14(53),26(52),27,29,31,33(51),40(50),41,43,45,47(49)-pentadecaene
  参考文献：
  名称：

  Design, synthesis, and characterization of a novel hexa-azacyclophane and interactions with d(CGCA3T3GCG)2, ctDNA and T4DNA

  摘要：

  A novel polyazacyclophane hexa-amine (1) has been designed, synthesized and characterized by X-ray crystallography, H-1 NMR and fluorescence spectroscopy. 1 has the structural shape and disposition of charges complementary to the major groove of B-DNA. Acid dissociation constants for the protonated 1 were pK(a1)(D)= 4.8 and pK(a2)(D)= 8.5. Equilibrium constants for the binding of 1 to ctDNA and T4 DNA were 1.2 x 10(5) and 1.8 x 10(6), respectively. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00501-2
• 作为产物：
  描述：

  2,6-bis(aminomethyl)naphthalene 在 4-二甲氨基吡啶 、 potassium fluoride 、 Celite 、 肼 作用下， 以 乙醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 53.0h， 生成
  参考文献：
  名称：

  Design, synthesis, and characterization of a novel hexa-azacyclophane and interactions with d(CGCA3T3GCG)2, ctDNA and T4DNA

  摘要：

  A novel polyazacyclophane hexa-amine (1) has been designed, synthesized and characterized by X-ray crystallography, H-1 NMR and fluorescence spectroscopy. 1 has the structural shape and disposition of charges complementary to the major groove of B-DNA. Acid dissociation constants for the protonated 1 were pK(a1)(D)= 4.8 and pK(a2)(D)= 8.5. Equilibrium constants for the binding of 1 to ctDNA and T4 DNA were 1.2 x 10(5) and 1.8 x 10(6), respectively. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00501-2