4,4'-(pentane-3,3-diyl)bis(N-benzyl-2-methylaniline) | 882041-88-5

• 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: 4,4'-(pentane-3,3-diyl)bis(N-benzyl-2-methylaniline)
• CAS: 882041-88-5
• 化学式: C₃₃H₃₈N₂
• 分子量: 462.678
• InChiKey: CLPHJDRDTCBMKF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.63
• 重原子数：
  35.0
• 可旋转键数：
  10.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  24.06
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4,4'-(pentane-3,3-diyl)bis(N-benzyl-2-methylaniline) 在 palladium dihydroxide sodium tetrahydroborate 、 氢气 、 三乙胺 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 、 仲丁醇 为溶剂， 反应 40.5h， 生成 1-(4-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butylamino)-3-methyl-phenyl]-propyl}-2-methyl-phenylamino)-3,3-dimethyl-butan-2-ol
  参考文献：
  名称：

  Ligands with dual vitamin D3-agonistic and androgen-antagonistic activities

  摘要：

  Ligands possessing dual vitamin D-3-agonistic (estimated as HL-60 monocytic cell differentiation induction) and androgen-antagonistic (estimated as testosterone-induced SC-3 cell growth inhibition) activities with various activity spectra were prepared based on a substituted bis-phenylmethane skeleton. Some of them were revealed to be potent androgen antagonists with a nonsecosteroidal vitamin D-3 skeleton. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.044
• 作为产物：
  描述：

  3,3-bis[4-hydroxy-3-methylphenyl]pentane 在 palladium diacetate 、 caesium carbonate 、 三乙胺 、 2-(二叔丁基膦)联苯 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 16.0h， 生成 4,4'-(pentane-3,3-diyl)bis(N-benzyl-2-methylaniline)
  参考文献：
  名称：

  Ligands with dual vitamin D3-agonistic and androgen-antagonistic activities

  摘要：

  Ligands possessing dual vitamin D-3-agonistic (estimated as HL-60 monocytic cell differentiation induction) and androgen-antagonistic (estimated as testosterone-induced SC-3 cell growth inhibition) activities with various activity spectra were prepared based on a substituted bis-phenylmethane skeleton. Some of them were revealed to be potent androgen antagonists with a nonsecosteroidal vitamin D-3 skeleton. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.044