{(R)-1-[4-(Pyridin-4-ylcarbamoyl)-cyclohexyl]-nonyl}-carbamic acid tert-butyl ester | 786659-25-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: {(R)-1-[4-(Pyridin-4-ylcarbamoyl)-cyclohexyl]-nonyl}-carbamic acid tert-butyl ester
• CAS: 786659-25-4
• 化学式: C₂₆H₄₃N₃O₃
• 分子量: 445.646
• InChiKey: RVFZWQRTILNPSA-MQSCRBSSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.47
• 重原子数：
  32.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  80.32
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  {(R)-1-[4-(Pyridin-4-ylcarbamoyl)-cyclohexyl]-nonyl}-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 甲醇 为溶剂， 生成 BA-1040
  参考文献：
  名称：

  Synthesis and evaluation of 4-(1-aminoalkyl)-N-(4-pyridyl)cyclohexanecarboxamides as Rho kinase inhibitors and neurite outgrowth promoters

  摘要：

  The influence of stereochemistry and alkyl side chain length on the bioactivity of the Rho kinase inhibitor Y-27632 [(+)-1, R = Me] was examined by the synthesis of (+)- and (-)-1, and two alkyl chain analogs (+)- and (-)-2 (R = n-propyl) and (-)-3 (R = n-octyl) as well as their evaluation in enzymatic and neurite outgrowth assays. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.07.025
• 作为产物：
  描述：

  4-((Z)-(R)-1-tert-Butoxycarbonylamino-non-3-enyl)-cyclohexanecarboxylic acid 在 palladium on activated charcoal 氢气 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 {(R)-1-[4-(Pyridin-4-ylcarbamoyl)-cyclohexyl]-nonyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis and evaluation of 4-(1-aminoalkyl)-N-(4-pyridyl)cyclohexanecarboxamides as Rho kinase inhibitors and neurite outgrowth promoters

  摘要：

  The influence of stereochemistry and alkyl side chain length on the bioactivity of the Rho kinase inhibitor Y-27632 [(+)-1, R = Me] was examined by the synthesis of (+)- and (-)-1, and two alkyl chain analogs (+)- and (-)-2 (R = n-propyl) and (-)-3 (R = n-octyl) as well as their evaluation in enzymatic and neurite outgrowth assays. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.07.025