(3-hydroxy-3-methylbutyl)carbamic acid benzyl ester | 1338492-99-1

• 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: (3-hydroxy-3-methylbutyl)carbamic acid benzyl ester
• 英文别名: benzyl N-(3-hydroxy-3-methylbutyl)carbamate
• CAS: 1338492-99-1
• 化学式: C₁₃H₁₉NO₃
• 分子量: 237.299
• InChiKey: RJMZJMYRJXFMGF-UHFFFAOYSA-N

物化性质

• 沸点：
  400.3±38.0 °C(Predicted)
• 密度：
  1.105±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  58.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (3-hydroxy-3-methylbutyl)carbamic acid benzyl ester 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 3.0h， 以51%的产率得到6,6-dimethyl-1,3-oxazinan-2-one
  参考文献：
  名称：

  ETHYNYL DERIVATIVES

  摘要：

  本发明涉及公式I的乙炔衍生物，其中U、V、Y、R1、R2、R2'、R3、R3'和R8如本文所述。已发现通式I的化合物是代谢型谷氨酸受体亚型5（mGluR5）的变构调节剂。

  公开号：

  US20130090332A1
• 作为产物：
  描述：

  Z-β-丙氨酸甲酯 、 甲基溴化镁 在 氯化铵 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以100%的产率得到(3-hydroxy-3-methylbutyl)carbamic acid benzyl ester
  参考文献：
  名称：

  [EN] ARYLETHYNYL DERIVATIVES
  [FR] DÉRIVÉS D'ARYLÉTHYNYLE

  摘要：

  本发明涉及式(I)的乙炔衍生物，作为代谢型谷氨酸受体亚型5（mGluR5）的别构调节剂。式(I)中的变量在说明书中有定义。

  公开号：

  WO2011128279A1

文献信息

• Arylethynyl derivatives
  申请人：Green Luke

  公开号：US20110251169A1

  公开（公告）日：2011-10-13

  The present invention relates to ethynyl compounds of formula I wherein R1, R2, R2′, R3, R3′, R4, R4′, U, V, W, Y, m, and n are as defined herein and to a pharmaceutically acceptable acid addition salts, to a racemic mixtures, or to its corresponding enantiomers and/or optical isomers and/or stereoisomers thereof. Compounds of formula I are allosteric modulators of the metabotropic glutamate receptor subtype 5 (mGluR5).

  本发明涉及式I的乙炔基化合物，其中R1、R2、R2′、R3、R3′、R4、R4′、U、V、W、Y、m和n如本文所述，以及药用可接受的酸加成盐，或其对映体和/或光学异构体和/或立体异构体的相应外消旋混合物。式I的化合物是代谢型谷氨酸受体5亚型（mGluR5）的变构调节剂。
• [EN] ETHYNYL DERIVATIVES AS MGLUR5 ALLOSTERIC MODULATORS<br/>[FR] DÉRIVÉS D'ÉTHYNYLE COMME MODULATEURS ALLOSTÉRIQUES DE MGLUR5
  申请人：HOFFMANN LA ROCHE

  公开号：WO2013050454A1

  公开（公告）日：2013-04-11

  The present invention relates to ethynyl derivatives of formula (I) wherein U is N or CH, R8 is hydrogen, halogen, lower alkyl or lower alkoxy;Y is –N(R4)-, -O- or –C(R5R5')-; wherein R4 is hydrogen or lower alkyl and R5/R5' are independently hydrogen, hydroxy, lower alkyl or lower alkoxy; V is –N(R6)- or –C(R7R7'), wherein R6 is hydrogen or lower alkyl and R7/R7' are independently from each other hydrogen, lower alkyl, CH2-lower alkoxy or may form together with the carbon atom to which they are attached a C3-C6-cycloalkyl; R1 is phenyl or heteroaryl, which are optionally substituted by halogen, lower alkyl or lower alkoxy; m is 0 or 1; in case m is 1, R3/R3' are independently from each other hydrogen, lower alkyl, CH2-lower alkoxy or may form together with the carbon atom to which they are attached a C3-C6-cycloalkyl; n is 0 or 1; in case n is 1, R2/R2' are independently from each other hydrogen, lower alkyl, CH2-lower alkoxy or may form together with the carbon atom to which they are attached a C3-C6-cycloalkyl; or if m is 1 and n is 0, R3 and R7 may form together with the carbon atoms to which they are attached a C4-6-cycloalkyl; or if m is 1 and n is 1, R2 and R3 or R3 and R7 may form together with the carbon atoms to which they are attached a C4-6-cycloalkyl; or to a pharmaceutically acceptable acid addition salt, to a racemic mixture, or to its corresponding enantiomer and/or optical isomer and/or stereoisomer thereof. It has been found that the compounds of general formula (I) are allosteric modulators of the metabotropic glutamate receptor subtype 5 (mGluR5).

  本发明涉及公式（I）的乙炔衍生物，其中U为N或CH，R8为氢、卤素、低烷基或低烷氧基；Y为-N(R4)-、-O-或-C(R5R5')-；其中R4为氢或低烷基，R5/R5'分别独立地为氢、羟基、低烷基或低烷氧基；V为-N(R6)-或-C(R7R7')，其中R6为氢或低烷基，R7/R7'独立地为氢、低烷基、CH2-低烷氧基或可能与其附着的碳原子一起形成C3-C6环烷基；R1为苯或杂环烷基，可以选择性地被卤素、低烷基或低烷氧基取代；m为0或1；如果m为1，则R3/R3'独立地为氢、低烷基、CH2-低烷氧基或可能与其附着的碳原子一起形成C3-C6环烷基；n为0或1；如果n为1，则R2/R2'独立地为氢、低烷基、CH2-低烷氧基或可能与其附着的碳原子一起形成C3-C6环烷基；或者如果m为1且n为0，R3和R7可以与其附着的碳原子一起形成C4-6环烷基；或者如果m为1且n为1，R2和R3或R3和R7可以与其附着的碳原子一起形成C4-6环烷基；或者是其对应的药用酸盐、消旋混合物，或其相应的对映体和/或光学异构体和/或立体异构体。已经发现，一般式（I）的化合物是代谢型谷氨酸受体亚型5（mGluR5）的别构调节剂。
• Arylethynyl Derivatives
  申请人：Hoffmann-La Roche Inc.

  公开号：US20130274464A1

  公开（公告）日：2013-10-17

  The present invention relates to ethynyl compounds of formula I wherein R1, R2, R2′, R3, R3′, R4, R4′, U, V, W, Y, m, and n are as defined herein and to a pharmaceutically acceptable acid addition salts, to a racemic mixtures, or to its corresponding enantiomers and/or optical isomers and/or stereoisomers thereof. Compounds of formula I are allosteric modulators of the metabotropic glutamate receptor subtype 5 (mGluR5).

  本发明涉及公式I的乙炔基化合物，其中R1，R2，R2'，R3，R3'，R4，R4'，U，V，W，Y，m和n如本文所定义，并且涉及药学上可接受的酸加成盐，外消旋混合物或其对应的对映体和/或光学异构体和/或立体异构体。公式I的化合物是代谢型谷氨酸受体亚型5（mGluR5）的别构调节剂。
• Arlethynyl Derivatives
  申请人：Hoffmann-La Roche Inc.

  公开号：US20140155602A1

  公开（公告）日：2014-06-05

  The present invention relates to ethynyl compounds of formula I-C1 wherein R 1 , R 2 , R 2′ , R 3 , R 3′ , R 6 , U, V and W are as defined herein and to a pharmaceutically acceptable acid addition salts, to a racemic mixtures, or to its corresponding enantiomers and/or optical isomers and/or stereoisomers thereof, which are allosteric modulators of the metabotropic glutamate receptor subtype 5 (mGluR5).

  本发明涉及公式I-C1的乙炔基化合物，其中R1、R2、R2'、R3、R3'、R6、U、V和W如本文所定义，并涉及其对应的手性异构体和/或光学异构体和/或立体异构体的药学上可接受的酸加成盐，它们是代谢型谷氨酸受体亚型5（mGluR5）的变构调节剂。
• ARYLETHYNYL DERIVATIVES
  申请人：Hoffmann-La Roche Inc.

  公开号：US20130178456A1

  公开（公告）日：2013-07-11

  The present invention relates to ethynyl compounds of formula I wherein R1, R2, R2′, R3, R3′, R4, R4′, U, V, W, Y, m, and n are as defined herein and to a pharmaceutically acceptable acid addition salts, to a racemic mixtures, or to its corresponding enantiomers and/or optical isomers and/or stereoisomers thereof. Compounds of formula I are allosteric modulators of the metabotropic glutamate receptor subtype 5 (mGluR5).

  本发明涉及公式I的乙炔基化合物，其中R1、R2、R2'、R3、R3'、R4、R4'、U、V、W、Y、m和n如本文所定义，并且涉及其药学上可接受的酸添加盐、外消旋混合物或其对应的对映体和/或光学异构体和/或立体异构体。公式I的化合物是代谢型谷氨酸受体亚型5（mGluR5）的别构调节剂。