4-(1-{2-[(4R,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl}-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrole-3-amido)benzoic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 4-(1-{2-[(4R,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl}-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrole-3-amido)benzoic acid
• 英文别名: 4-{[1-[2(6-tert-butoxycarbonylmethyl-2,2-dimethyl-[1,3]dioxan-4-yl)-ethyl]-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-3-carbonyl]-amino}-benzoic acid；4-(([1-(2-[(4R,6R)-6-(2-tert-butoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-3-yl]carbonyl)amino)benzoic acid；4-[[1-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
• 化学式: C₄₁H₄₇FN₂O₇
• 分子量: 698.832
• InChiKey: BMAYIQMSIJISRO-ROJLCIKYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  51
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  116
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  4-(1-{2-[(4R,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl}-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrole-3-amido)benzoic acid 在 dimethyl sulfide borane 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以90%的产率得到tert-butyl 2-((4R,6R)-6-(2-(2-(4-fluorophenyl)-4-((4-(hydroxymethyl)phenyl)carbamoyl)-5-isopropyl-3-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
  参考文献：
  名称：

  (3R,5R)-7-(2-(4-플루오로페닐)-5-이소프로필-3-페닐-4-((4-히드록시메틸페닐아미노)카보닐)-피롤-1-일)-3,5-디히드록시 헵탄산 헤미칼슘염의 제조방법, 및 이에 사용되는 중간체의 제조방법

  摘要：

  This invention provides a method for preparing (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-((4-hydroxymethylphenylamino)carbonyl)-pyrrol-1-yl)-3,5-dihydroxy heptanoic acid hemicalcium salt. The preparation method of the present invention is performed by individually synthesizing the main structural components of (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-((4-hydroxymethylphenylamino)carbonyl)-pyrrol-1-yl)-3,5-dihydroxy heptanoic acid hemicalcium salt and then coupling them in a convergent synthesis approach. Accordingly, it is possible to easily control the flexibility of the material, shorten the manufacturing time, enhance the productivity of the compound, and increase the yield of the final compound.

  公开号：

  KR20210008263A
• 作为产物：
  描述：

  2-chloro-1-(4-fluorophenyl)acetophenone 在 水 、 potassium carbonate 、 sodium hydroxide 、 三甲基乙酸 作用下， 以 四氢呋喃 、 正庚烷 、 丙酮 、 甲苯 、 乙腈 为溶剂， 反应 37.0h， 生成 4-(1-{2-[(4R,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl}-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrole-3-amido)benzoic acid
  参考文献：
  名称：

  (3R,5R)-7-(2-(4-플루오로페닐)-5-이소프로필-3-페닐-4-((4-히드록시메틸페닐아미노)카보닐)-피롤-1-일)-3,5-디히드록시 헵탄산 헤미칼슘염의 제조방법, 및 이에 사용되는 중간체의 제조방법

  摘要：

  This invention provides a method for preparing (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-((4-hydroxymethylphenylamino)carbonyl)-pyrrol-1-yl)-3,5-dihydroxy heptanoic acid hemicalcium salt. The preparation method of the present invention is performed by individually synthesizing the main structural components of (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-((4-hydroxymethylphenylamino)carbonyl)-pyrrol-1-yl)-3,5-dihydroxy heptanoic acid hemicalcium salt and then coupling them in a convergent synthesis approach. Accordingly, it is possible to easily control the flexibility of the material, shorten the manufacturing time, enhance the productivity of the compound, and increase the yield of the final compound.

  公开号：

  KR20210008263A

文献信息

• Process For (3R, 5R)-7-[2-(4-Fluorophenyl)-5-Isopropyl-3-Phenyl-4- [(4-Hydroxy Methyl Phenyl Amino) Carbonyl]-Pyrrol-1-Yl]-3,5-Dihydroxy-Heptanoic Acid Hemi Calcium Salt
  申请人：Kaul Vijay

  公开号：US20080287690A1

  公开（公告）日：2008-11-20

  The present invention relates to processes for the manufacture of (3R, 5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxy methyl phenyl amino)carbonyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid hemi calcium salt.

  本发明涉及制造（3R,5R）-7-[2-(4-氟苯基)-5-异丙基-3-苯基-4-[(4-羟甲基苯氨基)羰基]吡咯-1-基]-3,5-二羟基庚酸半钙盐的工艺。
• PROCESS FOR (3R, 5R)-7-[2-(4-FLUOROPHENYL)-5-ISOPROPYL-3-PHENYL-4- [(4-HYDROXY METHYL PHENYL AMINO) CARBONYL]-PYRROL-1-YL]-3, 5-DIHYDROXY-HEPTANOIC ACID HEMI CALCIUM SALT
  申请人：KAUL Vijay

  公开号：US20120029208A1

  公开（公告）日：2012-02-02

  The present invention relates to processes for the manufacture of (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxy methyl phenyl amino)carbonyl]-pyrrol- 1 -yl]-3,5-dihydroxy-heptanoic acid hemi calcium salt.

  本发明涉及制造(3R,5R)-7-[2-(4-氟苯基)-5-异丙基-3-苯基-4-[(4-羟甲基苯氨基)羰基]-吡咯-1-基]-3,5-二羟基庚酸半钙盐的工艺。
• WO2007/54896
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] SUBSTITUTED PYRROLE DERIVATIVES AND THEIR USE AS HMG-CO INHIBITORS<br/>[FR] DERIVES PYRROLIQUES SUBSTITUES
  申请人：RANBAXY LAB LTD

  公开号：WO2004106299A3

  公开（公告）日：2005-04-28
• US8026377B2
  申请人：——

  公开号：US8026377B2

  公开（公告）日：2011-09-27