3-[(tert-butoxycarbonyl-methyl-amino)-methyl]-benzoic acid methyl ester | 180863-35-8

• 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-[(tert-butoxycarbonyl-methyl-amino)-methyl]-benzoic acid methyl ester
• 英文别名: Methyl 3-(((tert-butoxycarbonyl)(methyl)amino)methyl)benzoate；methyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
• CAS: 180863-35-8
• 化学式: C₁₅H₂₁NO₄
• 分子量: 279.336
• InChiKey: DFFXODHIBKZVSS-UHFFFAOYSA-N

物化性质

• 沸点：
  380.7±31.0 °C(Predicted)
• 密度：
  1.102±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090

反应信息

• 作为反应物：
  描述：

  3-[(tert-butoxycarbonyl-methyl-amino)-methyl]-benzoic acid methyl ester 在 哌啶 、 4-二甲氨基吡啶 、 lithium aluminium tetrahydride 、 三乙胺 、 N,N'-二环己基碳二亚胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 40.0h， 生成 3-((methylamino)methyl)benzyl (1-hydroxy-7-methyl-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-L-valinate hydrochloride
  参考文献：
  名称：

  [EN] OXABOROLE ESTERS AND USES THEREOF
  [FR] ESTERS D'OXABOROLE ET LEURS UTILISATIONS

  摘要：

  本发明提供了氧硼酯酯化合物及其组合物，可用于治疗与寄生虫相关的疾病，如充血性心脏病和非洲动物锥虫病。

  公开号：

  WO2017195069A1
• 作为产物：
  描述：

  3-(N-Boc-氨甲基)苯甲酸 在 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 16.33h， 生成 3-[(tert-butoxycarbonyl-methyl-amino)-methyl]-benzoic acid methyl ester
  参考文献：
  名称：

  一种IRAK4激酶抑制剂及其制备方法

  摘要：

  本发明提供一种通式为Ⅰ的化合物，及其药学上可接受的盐、立体异构体、酯、前药、溶剂化物和氘代化合物，所述的化合物为IRAK4激酶抑制剂，可用于与IRAK4相关的疾病的预防和/或治疗，如自身免疫性疾病、炎症性疾病、癌症、异种免疫性疾病、血栓栓塞、动脉粥样硬化、心肌梗死、代谢综合症。

  公开号：

  CN114790208A

文献信息

• IMIDAZOLE CARBOXAMIDES
  申请人：Khilevich Albert

  公开号：US20100016373A1

  公开（公告）日：2010-01-21

  The present invention provides certain imidazole carboxamide derivatives, pharmaceutical compositions thereof, methods of using the same and processes for preparing the same.

  本发明提供了某些咪唑羧酰胺衍生物，其药物组合物，使用方法以及制备方法。
• [EN] IMIDAZOLE CARBOXAMIDES<br/>[FR] IMIDAZOLE CARBOXAMIDES
  申请人：LILLY CO ELI

  公开号：WO2010009062A1

  公开（公告）日：2010-01-21

  The present invention provides certain imidazole carboxamide derivatives, pharmaceutical compositions thereof, methods of using the same for preparing a medicament useful in the treatment of conditions associated with the mGluR2 receptor, such as depression and anxiety, and processes of the following Formula (I) for preparing the same.

  本发明提供了某些咪唑羧酰胺衍生物，其药物组合物，使用它们制备用于治疗与mGluR2受体相关的疾病，如抑郁症和焦虑症的药物，以及用于制备它们的以下公式（I）的方法。
• Non-peptide gnrh antagonists
  申请人：Roe Bryan Michael

  公开号：US20050222139A1

  公开（公告）日：2005-10-06

  Compounds according to general formula 1, wherein A 1 -A 3 are selected from A 5 and A 6 where A 5 is either ═CR 13 — or ═N— and A 6 is —NR 14 —, —O— or —S—; A 4 is either a covalent bond or A 5 , provided that when A 4 is a covalent bond one of A 1 -A 3 must be A 6 and the other two must be A 5 and when A 4 is A 5 then all of A 1 -A 3 must be A 5 ; R 1 is selected from H, NHY′ and COY 2 , in which case R 2 is H, or R 1 and R2 may both be methyl or together represent ═O; R 3 , R 4 and R 5 are each independently selected from H and lower alkyl groups; R 6 , R 7 , R 8 , R 9 , R 10 , R 11 and R 12 are each independently selected from H, lower alkyl groups, NH 2 , halogens (F, CI and Br) O-alkyl, CH 2 NM 2 and CF 3 ; R 13 is selected from H, F, CI Br, NO 2 , NH 2 , OH, Me, Et, OMe, NMe 2 and CF 3 ; R 14 is selected from H, methyl and ethyl; W is selected from ═CH— and ═N—; X is selected from CH 2 , O, S, SO 2 , NH and N lower alkyl; Y 1 is selected from CO-lower alkyl, CO(CH 2 ) b Y 3 , CO(CH 2 ) b COY 3 and CO(CH)NHCOY 3 , where b is 1-3; Y2 is selected from OR 15 , NR 16 R 17 and NH(CH 2 ) C COY 3 , where c is 1-3; Y 3 is selected from OR 15 and NR 16 R 17 ; R 15 is selected from H, lower alkyl and (CH 2 ) a R 16 , where a is 0-4; R 16 and R 17 are each independently selected from H, lower alkyl and (CH 2 ) a R 16 or together are —(CH 2 ) 2 -Z-(CH 2)2 —; R 18 is OH a phenyl group or an aromatic heterocycle selected from pyridyl, pyrimidinyl, pyrazinyl, furyl, thienyl, pyrrolyl, imidazolyl, pyrazolyl, oxazolyl, isoxazolyl, thiazolyl, isothiazolyl, triazolyl, oxadiazolyl and thiadiazolyl, each of which may optionally have a lower alkyl group substituent; and Z is selected from O, CH 2 , S, SO 2 , NH and N-lower alkyl, are new. They are useful in the treatment of breast and prostate cancer, endometriosis and benign prostate hyperplasia, in the regulation of fertility, and in in vitro fertilisation.

  化合物按照通式1进行选择，其中A1-A3选择自A5和A6，其中A5为═CR13—或═N—，A6为—NR14—，—O—或—S—；A4为共价键或A5，若A4为共价键，则A1-A3中必须有一个为A6，其余两个必须为A5，若A4为A5，则A1-A3全部必须为A5；R1选择自H、NHY′和COY2，此时R2为H，或者R1和R2都可以为甲基，或者一起代表═O；R3、R4和R5各自独立选择自H和较低的烷基基团；R6、R7、R8、R9、R10、R11和R12各自独立选择自H、较低的烷基基团、NH2、卤素（F、CI和Br）、O-烷基、CH2NM2和CF3；R13选择自H、F、CI、Br、NO2、NH2、OH、Me、Et、OMe、NMe2和CF3；R14选择自H、甲基和乙基；W选择自═CH—和═N—；X选择自CH2、O、S、SO2、NH和较低的烷基；Y1选择自CO-较低的烷基、CO(CH2)bY3、CO(CH2)bCOY3和CO(CH)NHCOY3，其中b为1-3；Y2选择自OR15、NR16R17和NH(CH2)CCOY3，其中c为1-3；Y3选择自OR15和NR16R17；R15选择自H、较低的烷基和(CH2)aR16，其中a为0-4；R16和R17各自独立选择自H、较低的烷基和(CH2)aR16，或者一起为—(CH2)2-Z-(CH2)2—；R18为OH、苯基或选择自吡啶基、嘧啶基、吡嗪基、呋喃基、噻吩基、吡咯基、咪唑基、吡唑基、噁唑基、异噁唑基、噻唑基、异噻唑基、三唑基、噁二唑基和噻二唑基的芳香杂环，每个都可以选择具有较低的烷基基团取代基；Z选择自O、CH2、S、SO2、NH和N-较低的烷基。它们在乳腺和前列腺癌、子宫内膜异位症和良性前列腺增生的治疗、生育调节以及体外受精方面有用。
• Non-peptide GnRH antagonists
  申请人：Roe Michael Bryan

  公开号：US20080255109A1

  公开（公告）日：2008-10-16

  Compounds according to general formula 1, wherein A 1 -A 3 are selected from A 5 and A 6 where A 5 is either ═CR 13 — or ═N— and A 6 is —NR 14 —, —O— or —S—; A 4 is either a covalent bond or A 5 , provided that when A 4 is a covalent bond one of A 1 -A 3 must be A 6 and the other two must be A 5 and when A 4 is A 5 then all of A 1 -A 3 must be A 5 ; R 1 is selected from H, NHY′ and COY 2 , in which case R 2 is H, or R 1 and R 2 may both be methyl or together represent ═O; R 3 , R 4 and R 5 are each independently selected from H and lower alkyl groups; R 6 , R 7 , R 8 , R 9 , R 10 , R 11 and R 12 are each independently selected from H, lower alkyl groups, NH 2 , halogens (F, Cl and Br) O-alkyl, CH 2 NM 2 and CF 3 ; R 13 is selected from H, F, Cl, Br, NO 2 , NH 2 , OH, Me, Et, OMe, NMe 2 and CF 3 ; R 14 is selected from H, methyl and ethyl; W is selected from ═CH— and ═N—; X is selected from CH 2 , O, S, SO 2 , NH and N-lower alkyl; Y 1 is selected from CO-lower alkyl, CO(CH 2 ) b Y 3 , CO(CH 2 ) b COY 3 and CO(CH 2 ) b NHCOY 3 , where b is 1-3; Y 2 is selected from OR 15 , NR 16 R 17 and NH(CH 2 ) c COY3, where c is 1-3; Y 3 is selected from OR 15 and NR 16 R 17 ; R 15 is selected from H, lower alkyl and (CH 2 ) a R 16 , where a is 0-4; R 16 and R 17 are each independently selected from H, lower alkyl and (CH 2 ) a R 16 or together are —(CH 2 ) 2 -Z-(CH 2 ) 2 —; R 18 is OH, a phenyl group or an aromatic heterocycle selected from pyridyl, pyrimidinyl, pyrazinyl, furyl, thienyl, pyrrolyl, imidazolyl, pyrazolyl, oxazolyl, isoxazolyl, thiazolyl, isothiazolyl, triazolyl, oxadiazolyl and thiadiazolyl, each of which may optionally have a lower alkyl group substituent; and Z is selected from O, CH 2 , S, SO 2 , NH and N-lower alkyl, are new. They are useful in the treatment of breast and prostate cancer, endometriosis and benign prostate hyperplasia, in the regulation of fertility, and in in vitro fertilisation.

  化合物的一般式为1，其中A1-A3从A5和A6中选择，其中A5是═CR13—或═N—，A6是—NR14—，—O—或—S—; A4是共价键或A5，如果A4是共价键，则A1-A3中必须有一个为A6，另外两个必须为A5，如果A4是A5，则A1-A3必须全部为A5; R1从H，NHY'和COY2中选择，此时R2为H，或者R1和R2都可以是甲基或者一起表示为═O; R3，R4和R5各自独立选择自H和较低的烷基基团; R6，R7，R8，R9，R10，R11和R12各自独立选择自H，较低的烷基基团，NH2，卤素（F，Cl和Br），O-烷基，CH2NM2和CF3; R13从H，F，Cl，Br，NO2，NH2，OH，Me，Et，OMe，NMe2和CF3中选择; R14从H，甲基和乙基中选择; W从═CH—和═N—中选择; X从CH2，O，S，SO2，NH和N-较低的烷基中选择; Y1从CO-较低的烷基，CO(CH2)bY3，CO(CH2)bCOY3和CO(CH2)bNHCOY3中选择，其中b为1-3; Y2从OR15，NR16R17和NH(CH2)cCOY3中选择，其中c为1-3; Y3从OR15和NR16R17中选择; R15从H，较低的烷基和(CH2)aR16中选择，其中a为0-4; R16和R17各自独立选择自H，较低的烷基和(CH2)aR16，或者一起为—(CH2)2-Z-(CH2)2—; R18为OH，苯基或从吡啶基，嘧啶基，吡嗪基，呋喃基，噻吩基，吡咯基，咪唑基，吡唑基，噁唑基，异噁唑基，噻唑基，异噻唑基，三唑基，噁二唑基和噻二唑基中选择的芳香杂环，每个芳香杂环可以选择有较低的烷基基团取代物; Z从O，CH2，S，SO2，NH和N-较低的烷基中选择。它们在乳腺癌和前列腺癌，子宫内膜异位症和良性前列腺增生的治疗，调节生育能力以及体外受精方面有用。
• Imidazole carboxamides
  申请人：Eli Lilly and Company

  公开号：US07754742B2

  公开（公告）日：2010-07-13

  The present invention provides certain imidazole carboxamide derivatives, pharmaceutical compositions thereof, methods of using the same and processes for preparing the same.

  本发明提供了某些咪唑羧酰胺衍生物、其制药组合物、使用方法以及制备方法。