2-bromo-5-pyrrolidin-1-yl-benzoic acid methyl ester | 1189166-14-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 2-bromo-5-pyrrolidin-1-yl-benzoic acid methyl ester
• 英文别名: methyl 2-bromo-5-pyrrolidin-1-ylbenzoate
• CAS: 1189166-14-0
• 化学式: C₁₂H₁₄BrNO₂
• 分子量: 284.153
• InChiKey: RXEBEJMNIQQZRX-UHFFFAOYSA-N

物化性质

• 沸点：
  392.2±32.0 °C(predicted)
• 密度：
  1.434±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-bromo-5-pyrrolidin-1-yl-benzoic acid methyl ester 在 tetraphosphorus decasulfide 、 乙醇 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 5-pyrrolidin-1-yl-2-thiocarbamoyl-benzoic acid methyl ester
  参考文献：
  名称：

  [EN] 2-ARYL- AND 2-HETEROARYLTHIAZOLYL COMPOUNDS, METHODS FOR THEIR PREPARATION AND USE THEREOF
  [FR] COMPOSÉS DE 2-ARYL- ET DE 2-HÉTÉROARYL-THIAZOLYLE, LEURS PROCÉDÉS DE PRÉPARATION ET D'UTILISATION

  摘要：

  本发明揭示了融合的双环2-芳基或2-杂环芳基噻唑基化合物及其药用盐和酯，这些化合物对抑制癌细胞的生长、特别是抑制人类乳腺癌肿瘤的生长以及治疗与分泌蛋白相关的疾病或紊乱，包括高水平的分泌蛋白水平具有用处。

  公开号：

  WO2009120826A1
• 作为产物：
  描述：

  2-溴-5-硝基苯甲酸甲酯 在 铁粉 、 溶剂黄146 、 三乙胺 作用下， 以 甲醇 、 甲苯 为溶剂， 生成 2-bromo-5-pyrrolidin-1-yl-benzoic acid methyl ester
  参考文献：
  名称：

  [EN] 2-ARYL- AND 2-HETEROARYLTHIAZOLYL COMPOUNDS, METHODS FOR THEIR PREPARATION AND USE THEREOF
  [FR] COMPOSÉS DE 2-ARYL- ET 2-HÉTÉROARYLTHIAZOLYLE, ET PROCÉDÉS CORRESPONDANTS D'ÉLABORATION ET D'UTILISATION

  摘要：

  本发明公开了融合的杂双环2-芳基和2-杂芳基噻唑基化合物及其药用可接受的盐和酯，用于抑制癌细胞的生长，特别是抑制人类乳腺癌肿瘤的生长，并用于治疗与蛋白质分离素（化学式I）和其药用可接受的盐相关的疾病或紊乱，其中A为H，C1-C3烷基，或乙酰基；Z为NR3或O；Q为-NR1R2，- NR3N(R3)2，- NR3OR3，或-OH。

  公开号：

  WO2009120849A1

文献信息

• [EN] 2-ARYL- AND 2-HETEROARYLTHIAZOLYL COMPOUNDS, METHODS FOR THEIR PREPARATION AND USE THEREOF<br/>[FR] COMPOSÉS DE 2-ARYL- ET 2-HÉTÉROARYLTHIAZOLYLE, ET PROCÉDÉS CORRESPONDANTS D'ÉLABORATION ET D'UTILISATION
  申请人：WYETH CORP

  公开号：WO2009120849A1

  公开（公告）日：2009-10-01

  The present invention discloses fused heterobicyclic 2-aryl- and 2-heteroarylthiazolyl compounds and their pharmaceutically acceptable salts and esters thereof, which are useful for inhibiting the growth of cancerous cells, inhibiting human breast carcinoma tumor growth in particular and to treat diseases or disorders associated with securin (Formula I) and pharmaceutically acceptable salts thereof, wherein A is H, C1-C3 alkyi, or acetyl; Z is NR3 or O; Q is -NR1R2, - NR3N(R3)2. - NR3OR3, or -OH.

  本发明公开了融合的杂双环2-芳基和2-杂芳基噻唑基化合物及其药用可接受的盐和酯，用于抑制癌细胞的生长，特别是抑制人类乳腺癌肿瘤的生长，并用于治疗与蛋白质分离素（化学式I）和其药用可接受的盐相关的疾病或紊乱，其中A为H，C1-C3烷基，或乙酰基；Z为NR3或O；Q为-NR1R2，- NR3N(R3)2，- NR3OR3，或-OH。
• 2-Aryl- and 2-Heteroarylthiazolyl Compounds, Methods for Their Preparation and Use Thereof
  申请人：Zhang Nan

  公开号：US20090270363A1

  公开（公告）日：2009-10-29

  The present invention discloses fused bicyclic 2-aryl- or 2-heteroarylthiazolyl compounds and their pharmaceutically acceptable salts and esters thereof, which are useful for inhibiting the growth of cancerous cells, inhibiting human breast carcinoma tumor growth in particular and to treat diseases or disorders associated with securin, including elevated securin levels.

  本发明公开了融合的双环2-芳基-或2-杂环基硫唑基化合物及其药学上可接受的盐和酯，其对抑制癌细胞生长、特别是对抑制人类乳腺癌肿瘤生长以及治疗与分离素有关的疾病或疾病相关障碍，包括升高的分离素水平具有用处。
• 2-Aryl-and 2-Heteroarylthiazolyl Compounds, Methods for Their Preparation and Use Thereof
  申请人：Zhang Nan

  公开号：US20090270447A1

  公开（公告）日：2009-10-29

  The present invention discloses fused heterobicyclic 2-aryl- and 2-heteroarylthiazolyl compounds and their pharmaceutically acceptable salts and esters thereof, which are useful for inhibiting the growth of cancerous cells, inhibiting human breast carcinoma tumor growth in particular and to treat diseases or disorders associated with securin.

  本发明揭示了熔合的异杂双环2-芳基-和2-杂芳基噻唑基化合物及其药学上可接受的盐和酯，对于抑制癌细胞生长，特别是抑制人乳腺癌肿瘤生长以及治疗与securin相关的疾病或紊乱有用。
• SUSTAINED HIV PROTEASE INHIBITOR
  申请人：Shionogi & Co., Ltd.

  公开号：EP3192794A1

  公开（公告）日：2017-07-19

  The present invention provides useful compounds for HIV protease inhibitor. A compound represented by formula or its pharmaceutically acceptable salt Formula: wherein ring A is R4 is -Y-Z, hydrogen atom, halogen, hydroxy and the like, R5 is hydrogen atom, halogen, hydroxy and the like, R6 is each independently halogen, hydroxy, carboxy and the like, ring A may be substituted with said R6 at any substitutable position(s), a is an integer of 0 to 7, ring B is substituted or unsubstituted aromatic carbocyclyl, or substituted or unsubstituted aromatic heterocyclyl, ring C is substituted or unsubstituted aromatic carbocyclyl, substituted or unsubstituted non-aromatic carbocyclyl, substituted or unsubstituted aromatic heterocyclyl, or substituted or unsubstituted non-aromatic heterocyclyl, R1 is -Y-Z, substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl, substituted or unsubstituted alkynyl and the like, R2 and R3 are each independently -Y-Z or hydrogen atom, provided that at least one of R1, R2, R3 and R4 is a group represented by formula: -Y-Z, Y is a bond, or a spacer of any combination selected from the group consisting of -O-, -S-, -NR7-, -C(=O)-, -SO-, -SO2-, -NR7-C(=O)-, -C(=O)-NR7-, -NR7-C(=O)-NR7-, -NR7-C(=O)-O-, -SO2-NR7-, -NR7-SO2-, substituted or unsubstituted alkylene, substituted or unsubstituted alkenylene, substituted or unsubstituted alkynylene, substituted or unsubstituted aromatic carbocyclediyl, substituted or unsubstituted non-aromatic carbocyclediyl, substituted or unsubstituted aromatic heterocyclediyl and substituted or unsubstituted non-aromatic heterocyclediyl, R7 are each independently hydrogen atom, hydroxy, carboxy and the like, and Z is substituted aromatic carbocyclyl, substituted non-aromatic carbocyclyl, substituted aromatic heterocyclyl or substituted non-aromatic heterocyclyl.

  本发明提供了用于 HIV 蛋白酶抑制剂的有用化合物。由式或其药学上可接受的盐代表的化合物 式： 其中环 A 是 R4为-Y-Z、氢原子、卤素、羟基等、 R5 是氢原子、卤素、羟基等、 R6 各自独立地为卤素、羟基、羧基等、 环 A 可在任何可取代的位置被所述 R6 取代、 a 是 0 至 7 的整数、 环 B 是取代或未取代的芳香族碳环，或取代或未取代的芳香族杂环、 环 C 是取代或未取代的芳香族碳环，取代或未取代的非芳香族碳环，取代或未取代的芳香族杂环，或取代或未取代的非芳香族杂环、 R1 是-Y-Z、取代或未取代的烷基、取代或未取代的烯基、取代或未取代的炔基等、 R2 和 R3 各自独立地为-Y-Z 或氢原子、 条件是 R1、R2、R3 和 R4 中至少有一个是由式表示的基团：-Y-Z、 Y 是键，或选自以下组别的任意组合的间隔物：-O-、-S-、-NR7-、-C(=O)-、-SO-、-SO2-、-NR7-C(=O)-、-C(=O)-NR7-、-NR7-C(=O)-NR7-、-NR7-C(=O)-O-、-SO2-、-NR7-SO2-、取代或未取代的亚烷基、取代或未取代的烯基、取代或未取代的炔基、取代或未取代的芳香族碳环基、取代或未取代的非芳香族碳环基、取代或未取代的芳香族杂环基和取代或未取代的非芳香族杂环基、 R7 各自独立地为氢原子、羟基、羧基等，以及 Z 是取代的芳香族碳环基、取代的非芳香族碳环基、取代的芳香族杂环基或取代的非芳香族杂环基。
• LONG-ACTING HIV PROTEASE INHIBITOR
  申请人：Shionogi & Co., Ltd.

  公开号：US20170253607A1

  公开（公告）日：2017-09-07

  The present invention provides useful compounds for HIV protease inhibitor. A compound represented by the following formula or its pharmaceutically acceptable salt: wherein ring A is R 4 is —Y—Z, hydrogen atom, halogen, hydroxy and the like, R 5 is hydrogen atom, halogen, hydroxy and the like, R 6 is each independently halogen, hydroxy, carboxy and the like, ring A may be substituted with said R 6 at any substitutable position(s), a is an integer of 0 to 7, ring B is substituted or unsubstituted aromatic carbocyclyl, or substituted or unsubstituted aromatic heterocyclyl, ring C is substituted or unsubstituted aromatic carbocyclyl, substituted or unsubstituted non-aromatic carbocyclyl, substituted or unsubstituted aromatic heterocyclyl, or substituted or unsubstituted non-aromatic heterocyclyl, R 1 is —Y—Z, substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl, substituted or unsubstituted alkynyl and the like, R 2 and R 3 are each independently —Y—Z or hydrogen atom, provided that at least one of R 1 , R 2 , R 3 and R 4 is a group represented by formula: —Y—Z, Y is a bond, or a spacer of any combination selected from the group consisting of —O—, —S—, —NR 7 —, —C(═O)—, —SO—, —SO 2 —, —NR 7 —C(═O)—, —C(═O)—NR 7 —, —NR 7 —C(═O)—NR 7 —, —O—C(═O)—NR 7 —, —NR 7 —C(═O)—O—, —SO 2 —NR 7 —, —NR 7 —SO 2 —, substituted or unsubstituted alkylene, substituted or unsubstituted alkenylene, substituted or unsubstituted alkynylene, substituted or unsubstituted aromatic carbocyclediyl, substituted or unsubstituted non-aromatic carbocyclediyl, substituted or unsubstituted aromatic heterocyclediyl and substituted or unsubstituted non-aromatic heterocyclediyl, R 7 are each independently hydrogen atom, hydroxy, carboxy and the like, and Z is substituted aromatic carbocyclyl, substituted non-aromatic carbocyclyl, substituted aromatic heterocyclyl or substituted non-aromatic heterocyclyl.