2-methyl-1-(2-methyl)propanoylnaphthalene | 136816-22-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-methyl-1-(2-methyl)propanoylnaphthalene
• 英文别名: 2-Methyl-1-(2-methylnaphthalen-1-yl)propan-1-one；2-methyl-1-(2-methylnaphthalen-1-yl)propan-1-one
• CAS: 136816-22-3
• 化学式: C₁₅H₁₆O
• 分子量: 212.291
• InChiKey: FBEQXZINKCZPAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  magnesium,2-methyl-1H-naphthalen-1-ide,bromide 、 异丁酰氯 以 四氢呋喃 为溶剂， 生成 2-methyl-1-(2-methyl)propanoylnaphthalene
  参考文献：
  名称：

  Casarini; Lunazzi; Pasquali, Journal of the American Chemical Society, 1992, vol. 114, # 16, p. 6521 - 6527

  摘要：

  DOI：

文献信息

• [EN] AMINE OR (THIO)AMIDE CONTAINING LXR MODULATORS<br/>[FR] MODULATEURS DE LXR À BASE D'AMINE OU DE (THIO) AMIDE
  申请人：PHENEX FXR GMBH

  公开号：WO2019016269A1

  公开（公告）日：2019-01-24

  The present invention relates to derivatives of formula (I) which bind to the liver X receptor (LXRα and/or LXRβ) and act preferably as inverse agonists of LXR.

  本发明涉及公式（I）的衍生物，其结合到肝X受体（LXRα和/或LXRβ），并且作为LXR的拮抗剂。
• Conformational studies by dynamic NMR. 42. Detection of meso and racemic conformers resulting from a chirality created by the restricted torsion of hindered carbonyls
  作者：Daniele Casarini、Lodovico Lunazzi、Paolo Sgarabotto

  DOI：10.1007/bf01160657

  日期：1991.8

  Aromatic derivatives containing two equivalent, sterically hindered, carbonyl groups can exist either as meso or as racemic (d, l) conformers, owing to the noncoplanarity of the Ar and RC = O moieties which creates two centers of chirality. Molecular Mechanics calculations (MM-2) carried out on 2,6-dimethyl-1,5-di(2-methyl)propanoylnaphthalene (1) suggest that the meso form is only 0.5 kcal mol-1 (1 kcal = 4.184 J) more stable than the racemic conformer. Solid-state nmr spectra on a bulk sample are not in contrast with the result of the X-ray analysis on a single crystal that the meso conformer is the only species which is present in the solid. On the other hand low-temperature nmr spectra showed that both meso and racemic conformers are present in solution (e.g., 57% and 43% in CD2Cl2 at -85-degrees), the corresponding interconversion barrier (as determined by line shape computer simulation) being 10.7 kcal mol-1.
• AMINE OR (THIO)AMIDE CONTAINING LXR MODULATORS
  申请人：Phenex-FXR GmbH

  公开号：US20200131144A1

  公开（公告）日：2020-04-30

  The present invention relates to derivatives of formula (I) which bind to the liver X receptor (LXRα and/or LXRβ) and act preferably as inverse agonists of LXR.