3-amino-1,1,1-trifluoro-2-butanol Hydrochloride | 115363-79-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代醇
• 英文名称: 3-amino-1,1,1-trifluoro-2-butanol Hydrochloride
• 英文别名: (2RS,3RS)-3-amino-1,1,1-trifluorobutan-2-ol hydrochloride；3-amino-1,1,1-trifluorobutan-2-ol hydrochloride；(2RS-3RS)-1,1,1-trifluoro-3-amino-butan-2-ol hydrochloride；3-hydroxy-4,4,4-trifluoro-2-butylamine hydrochloride；1,1,1-Trifluoro-3-amino-2-butanol hydrochloride；3-amino-1,1,1-trifluorobutan-2-ol;hydrochloride
• CAS: 115363-79-6
• 化学式: C₄H₈F₃NO*ClH
• mdl: MFCD09863300
• 分子量: 179.57
• InChiKey: VFMKPKXHRNKGGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.23
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  46.2
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  BOC-L-亮氨酸 、 3-amino-1,1,1-trifluoro-2-butanol Hydrochloride 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 以78%的产率得到tert-butyl ((2S)-4-methyl-1-oxo-1-((4,4,4-trifluoro-3-hydroxybutan-2-yl)amino)pentan-2-yl)carbamate
  参考文献：
  名称：

  Design, synthesis, and evaluation of trifluoromethyl ketones as inhibitors of SARS-CoV 3CL protease

  摘要：

  A series of trifluoromethyl ketones as SARS-CoV 3CL protease inhibitors was developed. The inhibitors were synthesized in four steps from commercially available compounds. Three different amino acids were explored in the P1-position and in the P2-P4 positions varying amino acids and long alkyl chain were incorporated. All inhibitors were evaluated in an in vitro assay using purified enzyme and fluorogenic substrate peptide. One of the inhibitors showed a time-dependent inhibition, with a K-i value of 0.3 mu M after 4 h incubation. (c) 2008 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2008.02.040
• 作为产物：
  描述：

  1,1,1-三氟-3-硝基-丁烷-2-醇 在 platinum(IV) oxide 、 氢气 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 12.0h， 以86%的产率得到3-amino-1,1,1-trifluoro-2-butanol Hydrochloride
  参考文献：
  名称：

  特定三氟酮对 dd-Peptidases 的抑制作用：与 Actinomadura R39 dd-Peptidase 复合物的晶体结构

  摘要：

  细菌抑制剂DD -peptidases代表潜在的抗生素。在寻求替代β内酰胺类，我们已经调查了一系列设计成在与反应，以生成过渡态类似物的结构的化合物的DD -peptidases。该化合物包含肽聚糖模拟物特异性手柄和能够将四面体阴离子递送至酶活性位点的弹头的组合。后者包括一种硼酸、两种醇、一种醛和一种三氟酮。针对两种低分子量 C 类dd -肽酶测试了化合物。正如之前的观察所预期的那样，硼酸是一种有效的抑制剂，但出乎意料的是，三氟酮 [ d-α-aminopimelyl(1,1,1-trifluoro-3-amino)butan-2-one] 也非常有效。考虑到竞争的水合作用，我们发现trifluoroketone是最强的抑制剂马杜拉放线R39 DD 1-肽，具有亚纳摩尔（游离酮）抑制常数。三氟酮和 R39 酶之间的复合物的晶体结构表明，确实与活性位点丝氨酸亲核试剂形成了四面体加​​合物。的t

  DOI：

  10.1021/bi400048s

文献信息

• [EN] 2-HETEROARYL-3-OXO-2,3-DIHYDROPYRIDAZINE-4-CARBOXAMIDES FOR THE TREATMENT OF CANCER<br/>[FR] 2-HÉTÉROARYL-3-OXO-2,3-DIHYDROPYRIDAZINE-4-CARBOXAMIDES POUR LE TRAITEMENT DU CANCER
  申请人：BAYER AG

  公开号：WO2018146010A1

  公开（公告）日：2018-08-16

  The present invention covers 2-heteroaryl-3-oxo-2,3-dihydropyridazine-4-carboxamide compounds of general formula (I), in which X, R1, R2, R3, R4 and R5 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of cancer or conditions with dysregulated immune responses or other disorders associated with aberrant AHR signaling, as a sole agent or in combination with other active ingredients.

  本发明涵盖了一般式(I)的2-杂环芳基-3-酮基-2,3-二氢吡啶嗪-4-羧酰胺化合物，其中X、R1、R2、R3、R4和R5如本文所定义，制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是癌症或与异常AHR信号传导相关的疾病，或与失调免疫反应或其他与异常AHR信号传导相关的疾病，作为单一药剂或与其他活性成分组合使用。
• [EN] SUBSTITUTED PYRROLO TRIAZINE CARBOXAMIDE DERIVATIVES AS PROSTAGLANDIN EP3 RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE PYRROLO TRIAZINE CARBOXAMIDE SUBSTITUÉS EN TANT QU'ANTAGONISTES DU RÉCEPTEUR DE LA PROSTAGLANDINE EP3
  申请人：BAYER AG

  公开号：WO2021094209A1

  公开（公告）日：2021-05-20

  The invention relates to substituted pyrrole triazine carboxamide derivatives of formula (I) and to processes for their preparation, and also /to their use for preparing medicaments for the treatment and/ or prophylaxis of diseases, in particular cardiovascular disorders, preferably thrombotic or thromboembolic disorders, and diabetes, and also urogenital and ophthalmic disorders.

  这项发明涉及式(I)的取代吡咯三嗪羧酰胺衍生物，以及它们的制备方法，还有用于制备治疗和/或预防疾病的药物，特别是心血管疾病，优选为血栓性或血栓栓塞性疾病，糖尿病，以及泌尿生殖和眼科疾病。
• [EN] 3-OXO-2,6-DIPHENYL-2,3-DIHYDROPYRIDAZINE-4-CARBOXAMIDES<br/>[FR] 3-OXO-2,6-DIPHÉNYL-2,3-DIHYDROPYRIDAZINE-4-CARBOXAMIDES
  申请人：BAYER PHARMA AG

  公开号：WO2017202816A1

  公开（公告）日：2017-11-30

  The present invention covers 3-oxo-2,6-diphenyl-2,3-dihydropyridazine-4-carboxamide compounds of general formula (I): in which R1, R2, R3, R4, R5 and R6 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of cancer or conditions with 10 dysregulated immune responses or other disorders associated with aberrant AHR signaling, as a sole agent or in combination with other active ingredients.

  本发明涵盖了一般式(I)的3-氧代-2,6-二苯基-2,3-二氢吡啶嗪-4-羧酰胺化合物：其中R1、R2、R3、R4、R5和R6如本文所定义，制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包括所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是癌症或与异常AHR信号传导相关的疾病，或与10种不规则免疫反应或其他与异常AHR信号传导相关的疾病的情况，作为单一药剂或与其他活性成分结合使用。
• Antibacterial agents
  申请人：——

  公开号：US05574017A1

  公开（公告）日：1996-11-12

  The present invention provides methods and pharmaceutical preparations for inhibiting the growth of bacterial microorganisms.

  本发明提供了抑制细菌微生物生长的方法和药物制剂。
• 17.beta.-substituted 4-aza-5.alpha.-androstan-3-one derivatives
  申请人：Farmitalia Carlo Erba S.R.L.

  公开号：US05418238A1

  公开（公告）日：1995-05-23

  A compound of formula (I): ##STR1## wherein R is a hydrogen atom or a C.sub.1 -C.sub.4 alkyl group; A is a single bond or a straight or branched C.sub.1 -C.sub.6 alkylene chain; R.sub.1 is a hydrogen atom or a C.sub.1 -C.sub.6 alkyl group; R.sub.2 is a C.sub.1 -C.sub.6 alkyl group, a C.sub.5 -C.sub.7 cycloalkyl or a C.sub.6 -C.sub.10 cycloalkylalkyl group, aryl or a C.sub.7 -C.sub.10 arylalkyl group, or a C.sub.6 -C.sub.10 heterocyclylalkyl group; R.sub.3 is hydrogen, a C.sub.1 -C.sub.4 alkyl group or an aryl or a C.sub.7 -C.sub.10 arylalkyl group; Z is a C.sub.1 -C.sub.6 alkyl group, an --OR.sub.5 group wherein R.sub.5 is a C.sub.1 -C.sub.6 alkyl group, ##STR2## group wherein each of R.sub.6 and R.sub.7 is hydrogen, C.sub.1 -C.sub.6 alkyl, C.sub.5 -C.sub.7 cycloalkyl, phenyl or R.sub.6 and R.sub.7 taken together with the nitrogen to which they are linked form a pentatomic or hexatomic saturated heteromonocyclic ring; and the symbol represents a single or a double bond, is a testosterone 68 5.alpha.-reductase inhibitor and is therapeutically useful in benign prostatic hyperplasia, prostatic and breast cancers, seborrhoea, female hirsutism and male pattern baldness.

  化合物的公式(I)：##STR1## 其中R是氢原子或C.sub.1-C.sub.4烷基；A是单键或直链或支链的C.sub.1-C.sub.6烷基链；R.sub.1是氢原子或C.sub.1-C.sub.6烷基；R.sub.2是C.sub.1-C.sub.6烷基，C.sub.5-C.sub.7环烷基或C.sub.6-C.sub.10环烷基烷基，芳基或C.sub.7-C.sub.10芳基烷基，或C.sub.6-C.sub.10杂环烷基烷基；R.sub.3是氢，C.sub.1-C.sub.4烷基或芳基或C.sub.7-C.sub.10芳基烷基；Z是C.sub.1-C.sub.6烷基，--OR.sub.5基团，其中R.sub.5是C.sub.1-C.sub.6烷基，##STR2##基团，其中R.sub.6和R.sub.7中的每一个是氢，C.sub.1-C.sub.6烷基，C.sub.5-C.sub.7环烷基，苯基或R.sub.6和R.sub.7与它们连接的氮组成五元或六元饱和杂环；符号表示单键或双键，是一种睾酮68 5α-还原酶抑制剂，在良性前列腺增生，前列腺和乳腺癌，脂溢性皮炎，女性多毛症和男性型脱发的治疗中有用。