cyclooctyl-phenyl-acetonitrile

• 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: cyclooctyl-phenyl-acetonitrile
• 英文别名: 2-Cyclooctyl-2-phenylacetonitrile；2-cyclooctyl-2-phenylacetonitrile
• 化学式: C₁₆H₂₁N
• 分子量: 227.349
• InChiKey: QPAANRVMQZJZHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  环辛醇 、 苯乙腈 在 carbonyl(pentamethylcyclopentadienyl)cobalt diiodide 、 2-二苯基膦苯甲酸 、 potassium tert-butylate 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以46%的产率得到cyclooctyl-phenyl-acetonitrile
  参考文献：
  名称：

  C-Alkylation of Various Carbonucleophiles with Secondary Alcohols under Co^III-Catalysis

  摘要：

  Oxindoles have been successfully alpha-alkylated under Cp*Co-III catalysis by a vast array of secondary alcohols, including cyclic, acyclic, symmetrical, and unsymmetrical, to produce C-alkylated oxindoles. This protocol was also extended to the alpha-alkylation of N,N-dimethyl barbituric acid and benzyl cyanides. The kinetic profile and other preliminary mechanistic investigations suggest a first-order reaction rate in oxindoles and catalysts. A plausible catalytic cycle is proposed on the basis of the kinetic profile, of other preliminary mechanistic investigations, and of previous mechanistic studies on similar transformations, whereas density functional theory calculations provide insight into the nature of the active species.

  DOI：

  10.1021/acscatal.0c01728

文献信息

• DE949232
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] MUSCARINIC RECEPTOR ANTAGONIST<br/>[FR] ANTAGONISTE DE RÉCEPTEURS MUSCARINIQUES
  申请人：KYORIN SEIYAKU KK

  公开号：WO2010113952A1

  公开（公告）日：2010-10-07

  　以下の式（１）で表される化合物が開示される。この化合物は、優れたムスカリンＭ３受容体拮抗作用を有し、且つ有効性、持続性及び安全性に優れた新規イミダゾリウム誘導体である。この化合物は、気流閉塞に伴う各種疾患、例えば、慢性気管支喘息や、慢性閉塞性肺疾患（ＣＯＰＤ）、喘息、慢性気道閉塞、肺線維症、肺気腫、びまん性汎細気管支炎、気管支拡張症、特発性間質性肺炎、鼻炎などの予防又は治療薬である。
• C-Alkylation of Various Carbonucleophiles with Secondary Alcohols under Co^III-Catalysis
  作者：Priyanka Chakraborty、Nidhi Garg、Eric Manoury、Rinaldo Poli、Basker Sundararaju

  DOI：10.1021/acscatal.0c01728

  日期：2020.7.17

  Oxindoles have been successfully alpha-alkylated under Cp*Co-III catalysis by a vast array of secondary alcohols, including cyclic, acyclic, symmetrical, and unsymmetrical, to produce C-alkylated oxindoles. This protocol was also extended to the alpha-alkylation of N,N-dimethyl barbituric acid and benzyl cyanides. The kinetic profile and other preliminary mechanistic investigations suggest a first-order reaction rate in oxindoles and catalysts. A plausible catalytic cycle is proposed on the basis of the kinetic profile, of other preliminary mechanistic investigations, and of previous mechanistic studies on similar transformations, whereas density functional theory calculations provide insight into the nature of the active species.