2-(2-cyclopropylphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole | 892390-50-0

• 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: 2-(2-cyclopropylphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• 英文别名: 2-(2-cyclopropylphenyl)-4,4-dimethyl-5H-1,3-oxazole
• CAS: 892390-50-0
• 化学式: C₁₄H₁₇NO
• 分子量: 215.295
• InChiKey: QZLHSJYZZXDWSO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  21.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(2-cyclopropylphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole 、 碘甲烷 以 丙酮 为溶剂， 反应 18.0h， 以90%的产率得到2-(2-cyclopropylphenyl)-3,4,4-trimethyl-4,5-dihydrooxazol-3-ium iodide
  参考文献：
  名称：

  WO2006/64336

  摘要：

  公开号：
• 作为产物：
  描述：

  2-(2-甲氧基苯基)-4,4-二甲基-2-噁唑啉 、 环丙基溴化镁 以 四氢呋喃 为溶剂， 反应 72.0h， 以74%的产率得到2-(2-cyclopropylphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
  参考文献：
  名称：

  WO2006/64336

  摘要：

  公开号：

文献信息

• N-Pyrrolidin-3YL-Amide Derivatives As Serotonin and Noradrenalin Re-Uptake Inhibitors
  申请人：Fish Paul Vincent

  公开号：US20090239928A1

  公开（公告）日：2009-09-24

  A compound of Formula (I) and pharmaceutically and/or veterinarily acceptable derivatives thereof, wherein: R 1 is H, C 1-6 alkyl, —C(A)D, C 3-8 cycloalkyl, aryl, het, aryl-C 1-4 alkyl or het-C 1-4 alkyl, wherein the cycloalkyl, aryl or het groups are optionally substituted by at least one substituent independently selected from C 1-8 allkyl, C 1-8 alkoxy, OH, halo, CF 3 , OCHF 2 , OCF3, SCF 3 , hydroxy-C 1-6 alkyl, C 1-4 alkoxy-C 1-6 alkyl and C 1-4 alkyl-S—C 1-4 alkyl; A is S or O; D is H, C 1-6 alkyl, aryl, het, aryl-C 1-4 alkyl or het-C 1-4 alkyl; R 2 represents aryl 1 or het 1 , each of which is substituted by at least one substituent independently selected from B, provided that when R 2 is substituted by halo then it is also substituted with at least one other substituent independently selected from B other than halo; B represents aryl 2 , het 2 , Oaryl 2 , Ohet 2 , Sarl 2 , Shet 2 , SC 1-6 alkyl, halogen, CHF 2 , OCHF 2 , CF 2 CF 3 , CH 2 CF 3 , CF2CH 3 , aryl 2 -C 1-4 alkyl, C 3-6 cycloalkyl, C 3-6 cycloalkyl-C 1-4 alkyl, C 3-6 cycloalkylC 1-4 alkoxy, C 3-6 cycloalkyl-O—C 1-4 alkyl, C 3-6 cycloalkyl-C 1-4 alkoxy-C 1-4 alkyl, OC 3-6 cycloalkyl, SC 3-6 cycloalkyl; wherein the aryl 2 and het 2 groups are optionally substituted by at least one group selected from C 1-6 alkyl, C 3-6 cycloalkyl, C 1-6 alkoxy, OC 3-6 cycloalkyl, halo, CN, OH, CF 3 , CHF 2 , OCF 3 , OCHF 2 , hydroxyC 1 $alkyl, C 1-4 alkoxy-C 1-4 alkyl, SC 1-6 alkyl and SCF 3 ; n is 1 or 2, provided that when n is 1, m is 0 or 1 and when n is 2, m is 0, wherein if m is 0, then * represents a chiral centre; R 3 is H, C 1-6 alkyl, C 3-8 cycloalkyl, C 3-8 cycloalkylC 1-6 alkyl, aryl 3 , het 3 , aryl 3 -C 1-4 alkyl or het 3 -C 1-4 alkyl, wherein the C 3-8 cycloalkyl, aryl 3 or het 3 groups are optionally substituted by at least one substituent independently selected from C 1-6 alkyl, C 1-6 alkoxy, CN, OH, halo, CF 3 , OCF 3 , SCF 3 , hydroxy-C 1-6 alkyl, C 1-4 alkoxy-C 1-6 alkyl and C 1-4 alkyl-S—C 1-4 alkyl; at each occurrence aryl, aryl 1 , aryl 2 and aryl 3 independently represent phenyl, naphthyl, anthracyl or phenanthryl; het 1 represents an aromatic 5- or 6-membered heterocycle which contains at least one N, O or S heteroatom, optionally fused to an aryl group; at each occurrence het, het 2 , and het 3 independently represents an aromatic or non-aromatic 4-, 5- or 6-membered heterocycle which contains at least one N, O or S heteroatom, optionally fused to a 5- or 6-membered carbocyclic group or a second 4-, 5- or 6membered heterocycle which contains at least one N, O or S heteroatom.

  公式（I）的化合物及其药学和/或兽医学上可接受的衍生物，其中：R1为H，C1-6烷基，-C（A）D，C3-8环烷基，芳基，杂环基，芳基-C1-4烷基或杂环基-C1-4烷基，其中环烷基，芳基或杂环基可以选择地被至少一个取代基取代，该取代基独立地选择自C1-8烷基，C1-8烷氧基，OH，卤素，CF3，OCHF2，OCF3，SCF3，羟基-C1-6烷基，C1-4烷氧基-C1-6烷基和C1-4烷基-S-C1-4烷基；A为S或O；D为H，C1-6烷基，芳基，杂环基，芳基-C1-4烷基或杂环基-C1-4烷基；R2代表芳基1或杂环基1，每个都被至少一个取代基独立地选择自B，但当R2被卤素取代时，它还被至少一个取代基独立地选择自B，该取代基不是卤素；B代表芳基2，杂环基2，O芳基2，Ohet2，S芳基2，Shet2，SC1-6烷基，卤素，CHF2，OCHF2，CF2CF3，CH2CF3，CF2CH3，芳基2-C1-4烷基，C3-6环烷基，C3-6环烷基-C1-4烷基，C3-6环烷基C1-4烷氧基，C3-6环烷基-O-C1-4烷基，C3-6环烷基-C1-4烷氧基-C1-4烷基，OC3-6环烷基，SC3-6环烷基；其中芳基2和杂环基2可以选择地被至少一个基团取代，所述基团选择自C1-6烷基，C3-6环烷基，C1-6烷氧基，OC3-6环烷基，卤素，CN，OH，CF3，CHF2，OCF3，OCHF2，羟基C1$烷基，C1-4烷氧基-C1-4烷基，SC1-6烷基和SCF3；n为1或2，但当n为1时，m为0或1，当n为2时，m为0，其中如果m为0，则*表示手性中心；R3为H，C1-6烷基，C3-8环烷基，C3-8环烷基C1-6烷基，芳基3，杂环基3，芳基3-C1-4烷基或杂环基3-C1-4烷基，其中C3-8环烷基，芳基3或杂环基3可以选择地被至少一个取代基取代，该取代基独立地选择自C1-6烷基，C1-6烷氧基，CN，OH，卤素，CF3，OCF3，SCF3，羟基-C1-6烷基，C1-4烷氧基-C1-6烷基和C1-4烷基-S-C1-4烷基；在每次出现中，芳基，芳基1，芳基2和芳基3独立地表示苯基，萘基，蒽基或菲基；het1表示至少含有一个N，O或S杂原子的芳香5-或6元杂环，可选择地与芳基团融合；在每次出现中，het，het2和het3独立地表示至少含有一个N，O或S杂原子的芳香或非芳香4、5或6元杂环，可选择地与5-或6元杂环碳环基或含有至少一个N，O或S杂原子的第二个4、5或6元杂环融合。
• N-PYRROLIDIN-3-YL-AMIDE DERIVATIVES AS SEROTONIN AND NORADRENALIN RE-UPTAKE INHIBITORS
  申请人：Pfizer Limited

  公开号：EP1828121A2

  公开（公告）日：2007-09-05
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSES
  申请人：PFIZER LTD

  公开号：WO2006064336A2

  公开（公告）日：2006-06-22

  [EN] A compound of Formula (I) and pharmaceutically and/or veterinarily acceptable derivatives thereof, wherein: R¹ is H, C_1-6alkyl, - C(A)D, C_3-8cycloalkyl, aryl, het, aryl-C_1-4alkyl or het-C₁-₄alkyl, wherein the cycloalkyl, aryl or het groups are optionally substituted by at least one substituent independently selected from C_1-8allkyl, C_1-8alkoxy, OH, halo, CF₃, OCHF₂, OCF3, SCF₃, hydroxy-C_1-6alkyl, C_l-4alkoxy-C_1-6alkyl and C_1-4alkyl-S-C_1-4alkyl; A is S or O; D is H, C_1-6alkyl, aryl, het, aryl-C_1-4alkyl or het-C_1-4alkyl; R² represents aryl¹ or het¹, each of which is substituted by at least one substituent independently selected from B, provided that when R² is substituted by halo then it is also substituted with at least one other substituent independently selected from B other than halo; B represents aryl², het², Oaryl², Ohet², Saryl², Shet², SC_1-6alkyl, halogen, CHF₂, OCHF₂, CF₂CF₃, CH₂CF₃, CF2CH₃, aryl²-C_1-4alkyl, C_3-6cycloalkyl, C_3-6cycloalkyl-C_1-4alkyl, C_3-6cycloalkyl­C_1-4alkoxy, C_3-6cycloalkyl-O-C_1-4 alkyl, C_3-6cycloalkyl-C_1-4alkoxy-C_1-4alkyl, OC_3-6cycloalkyl, SC_3-6cycloalkyl; wherein the aryl² and het² groups are optionally substituted by at least one group selected from C_1-6alkyl, C_3-6cycloalkyl, C_1-6alkoxy, OC_3-6cycloalkyl, halo, CN, OH, CF₃, CHF₂, OCF₃, OCHF₂, hydroxyC₁$alkyl, C_1-4alkoxy-C_1-4alkyl, SC_1-6alkyl and SCF₃; n is 1 or 2, provided that when n is 1, m is 0 or 1 and when n is 2, m is 0, wherein if m is 0, then * represents a chiral centre; R³ is H, C_1-6alkyl, C_3-8cycloalkyl, C_3-8cycloalkyl­C_1-6alkyl, aryl³, het³, aryl³-C_1-4alkyl or het³-C₁4alkyl, wherein the C_3-8cycloalkyl, aryl³ or het³ groups are optionally substituted by at least one substituent independently selected from C_1-6alkyl, C_1-6alkoxy, CN, OH, halo, CF₃, OCF₃, SCF₃, hydroxy-C_1-6alkyl, C_1-4alkoxy - C_1-6alkyl and C_1-4alkyl-S-C_1-4alkyl; at each occurrence aryl, aryl¹, aryl² and aryl³ independently represent phenyl, naphthyl, anthracyl or phenanthryl; het¹ represents an aromatic 5- or 6- membered heterocycle which contains at least one N, O or S heteroatom, optionally fused to an aryl group; at each occurrence het, het², and het³ independently represents an aromatic or non-aromatic 4-, 5- or 6- membered heterocycle which contains at least one N, O or S heteroatom, optionally fused to a 5- or 6- membered carbocyclic group or a second 4-, 5- or 6­membered heterocycle which contains at least one N, 0 or S heteroatom.
  [FR] L'invention concerne un composé représenté par la formule (I), et des dérivés pharmaceutiquement et/ou vétérinairement acceptables de ceux-ci. R¹ représente H, alkyle C_1-6, - C(A)D, cycloalkyle C_3-8, aryle, het, arylalkyle-C_1-6 ou het- alkyle C₁-₄, les groupes cycloalkyle, aryle ou het étant éventuellement substitués par au moins un substituant choisi individuellement parmi alkyle C_1-8, alcoxy C_1-8, OH, halo, CF₃, OCHF₂, OCF3, SCF₃, hydroxy-alkyle C_1-6, alcoxy C_l-4-alkyle C_1-6 et alkyle C_1-4-S- alkyle C_1-4; A représente S ou O; D représente H, alkyle C_1-6, aryle, het, arylalkyle C_1-4 ou het- alkyle C_1-4; R² représente aryle¹ ou het¹, qui sont chacun substitué par au moins un substituant choisi individuellement dans B; B représente aryle², het², Oaryle², Ohet², Saryle², Shet², Salkyle-_1-6, halogène, CHF₂, OCHF₂, CF₂CF₃, CH₂CF₃, CF2CH₃, aryle²-alkyle C_1-4, cycloalkyle C_3-6, cycloalkyle C_3-6- alkyle C_1-4, cycloalkyle C_3-6- alcoxy C_1-4, cycloalkyle C_3-6-O- alkyle C_1-4, cycloalkyle C_3-6- alcoxy C_1-4- alkyle C_1-4, Ocycloalkyle C_3-6, S cycloalkyle C_3-6; les groupes aryle² et het² étant éventuellement substitués par au moins un groupe choisi parmi alkyle C_1-6, cycloalkyle C_3-6, alcoxy C_1-6, Ocycloalkyle C_3-6, halo, CN, OH, CF₃, CHF₂, OCF₃, OCHF₂, hydroxy-alkyle C_1-6, alcoxy C_1-4- alkyle C_1-4, Salkyle C_1-6 et SCF₃; n vaut 1 ou 2, à condition que lorsque n vaut 1, m vaut 0 ou 1, et lorsque n vaut 2, m vaut 0, et lorsque m vaut 0, * représente un centre chiral; R³ représente H, alkyle C_1-6, cycloalkyle C_3-8, cycloalkyle C_3-8- alkyle C_1-6, aryle³, het³, aryle³- alkyle C_1-4 ou het³-alkyle C_1-4, les groupes cycloalkyle C_3-8, aryle³ ou het³ étant éventuellement substitués par au moins un substituant choisi individuellement parmi alkyle C_1-6, alcoxy C_1-6, CN, OH, halo, CF₃, OCF₃, SCF₃, hydroxy-alkyle C_1-6, alcoxy C_1-4-alkyle C_1-6.et alkyle C_1-4-S- alkyle C_1-4; aryle, aryle¹, aryle² et aryle³ représentent dans chaque cas individuellement phényle, naphtyle, anthracyle, ou phénanthryle; het¹ représente un hétérocycle à 5 ou 6 éléments qui contient au moins un N, O ou S, éventuellement fusionné avec un groupe aryle; het, het², et het³ représentent dans chaque cas individuellement un hétérocycle aromatique ou non aromatique à 4, 5 ou 6 éléments qui contient au moins un hétéroatome N, O ou S, éventuellement fusionné avec un groupe carbocyclique à 5 ou 6 éléments, ou à un second hétérocycle à 5 ou 6 éléments qui contient au moins un hétéroatome N, O ou S.
• WO2006/64336
  申请人：——

  公开号：——

  公开（公告）日：——