4,4-Dibutyl-2-methyl-cyclohex-2-enone | 265095-37-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4,4-Dibutyl-2-methyl-cyclohex-2-enone
• CAS: 265095-37-2
• 化学式: C₁₅H₂₆O
• 分子量: 222.371
• InChiKey: SZLIODUMPISLRK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.66
• 重原子数：
  16.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  4,4-Dibutyl-2-methyl-cyclohex-2-enone 在 palladium on activated charcoal 氢气 作用下， 以 正戊烷 为溶剂， 生成 4,4-di-n-butyl-2-methylcyclohexanone
  参考文献：
  名称：

  Synthesis, computer modeling and biological evaluation of novel protein kinase C agonists based on a 7-membered lactam moiety

  摘要：

  4-Hydroxymethyl-5a-methyl-1,3,4,5,5a beta,6,7,8,9,9a alpha-decahydro-2H-benz[d]azepin-2-one (4-12), which were designed to mimic the biologically active conformation of teleocidins and benzolactams, were synthesized and evaluated for the ability to compete with [H-3]phorbol 12,13-dibutyrate in a PKC delta binding assay. Among the ed potent binding affinity, with inhibition constants (K-i) of low nanomolar order. Computational docking simulation also indicates that the relative positions of the hydrogen-bonding sites and hydrophobic regions of the compounds are well matched to the PKC delta binding site. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00724-0
• 作为产物：
  描述：

  5-乙氧基甲基-壬烷-5-醇 在 甲酸 、 硫酸 作用下， 以 苯 为溶剂， 反应 2.0h， 生成 4,4-Dibutyl-2-methyl-cyclohex-2-enone
  参考文献：
  名称：

  Synthesis, computer modeling and biological evaluation of novel protein kinase C agonists based on a 7-membered lactam moiety

  摘要：

  4-Hydroxymethyl-5a-methyl-1,3,4,5,5a beta,6,7,8,9,9a alpha-decahydro-2H-benz[d]azepin-2-one (4-12), which were designed to mimic the biologically active conformation of teleocidins and benzolactams, were synthesized and evaluated for the ability to compete with [H-3]phorbol 12,13-dibutyrate in a PKC delta binding assay. Among the ed potent binding affinity, with inhibition constants (K-i) of low nanomolar order. Computational docking simulation also indicates that the relative positions of the hydrogen-bonding sites and hydrophobic regions of the compounds are well matched to the PKC delta binding site. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00724-0