N,N-dimethyl-2-<(phenylmethyl)amino>acetamide | 111605-82-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N,N-dimethyl-2-<(phenylmethyl)amino>acetamide
• 英文别名: 2-(benzylamino)-N,N-dimethylacetamide
• CAS: 111605-82-4
• 化学式: C₁₁H₁₆N₂O
• mdl: MFCD08362883
• 分子量: 192.261
• InChiKey: FLQLXQKNQHVNDZ-UHFFFAOYSA-N

物化性质

• 沸点：
  306.8±25.0 °C(Predicted)
• 密度：
  1.039±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N,N-dimethyl-2-<(phenylmethyl)amino>acetamide 在 盐酸 、 lithium hydroxide 、 双氧水 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 锌 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 、 三氟乙酸 为溶剂， 反应 33.5h， 生成 (2R)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]butanediamide
  参考文献：
  名称：

  Discovery of non-peptidic P 2 –P 3 butanediamide renin inhibitors with high oral efficacy

  摘要：

  A new series of non-peptidic renin inhibitors having a 2-substituted butanediamide moiety at the P-2 and P-3 positions has been identified. The optimized inhibitors have IC50 values of 0.8 to 1.4 nM and 2.5 to 7.6 nM in plasma renin assays at pH 6.0 and 7.4, respectively. When evaluated in the normotensive cynomolgus monkey model, two of the most potent inhibitors were orally active at a dose as low as 3 mg/kg. These potent renin inhibitors are characterized by oral bioavailabilities of 40 and 89% in the cynomolgus monkey. Inhibitor 3z (BILA 2157 BS) was selected as candidate for pre-development. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00265-x
• 作为产物：
  描述：

  N-[(1,1-二甲基乙氧基)羰基]-N-(苯基甲基)-甘氨酸 在 盐酸 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 生成 N,N-dimethyl-2-<(phenylmethyl)amino>acetamide
  参考文献：
  名称：

  Discovery of non-peptidic P 2 –P 3 butanediamide renin inhibitors with high oral efficacy

  摘要：

  A new series of non-peptidic renin inhibitors having a 2-substituted butanediamide moiety at the P-2 and P-3 positions has been identified. The optimized inhibitors have IC50 values of 0.8 to 1.4 nM and 2.5 to 7.6 nM in plasma renin assays at pH 6.0 and 7.4, respectively. When evaluated in the normotensive cynomolgus monkey model, two of the most potent inhibitors were orally active at a dose as low as 3 mg/kg. These potent renin inhibitors are characterized by oral bioavailabilities of 40 and 89% in the cynomolgus monkey. Inhibitor 3z (BILA 2157 BS) was selected as candidate for pre-development. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00265-x

文献信息

• Phosphoinositide 3-kinase inhibitor compounds and methods of use
  申请人：Folkes Adrian

  公开号：US20080039459A1

  公开（公告）日：2008-02-14

  Compounds of Formulas Ia and Ib, and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting lipid kinases including PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula Ia and Ib for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式Ia和Ib的化合物，包括立体异构体，几何异构体，互变异构体，溶剂化物，代谢物和其药学上可接受的盐，可用于抑制脂质激酶包括PI3K，并用于治疗由脂质激酶介导的癌症等疾病。公开了使用公式Ia和Ib的化合物用于哺乳动物细胞中的体外，体内和原位诊断，预防或治疗此类疾病或相关病理条件的方法。
• SULFONAMIDE COMPOUND OR SALT THEREOF
  申请人：Kubota Hideki

  公开号：US20090312328A1

  公开（公告）日：2009-12-17

  [Object] A compound that can be used as an agent for treating a disease associated with an EP1 receptor, in particular, a lower urinary tract symptom. [Means for Solution] It was confirmed that a sulfonamide compound having an amide structure and characterized by a chemical structure in which a carbon atom in the amide bonds to the N atom in sulfonamide through lower alkylene, or a salt thereof, has a potent EP1 receptor antagonistic activity, accomplishing the present invention. Since the sulfonamide compound of the present invention or a pharmaceutically acceptable salt thereof has a potent EP1 receptor antagonistic activity, it is useful as an agent for treating a disease associated with an EP1 receptor, in particular, a lower urinary tract symptom.

  [物品] 一种化合物，可用作治疗与EP1受体相关的疾病的药剂，特别是下尿路症状的药剂。 [解决方案的手段] 确认了一种磺酰胺化合物，具有酰胺结构，其化学结构中的碳原子通过较低的烷基与磺酰胺中的N原子结合，或其盐，具有强大的EP1受体拮抗活性，从而实现了本发明。由于本发明的磺酰胺化合物或其药学上可接受的盐具有强大的EP1受体拮抗活性，因此它可用作治疗与EP1受体相关的疾病的药剂，特别是下尿路症状的药剂。
• PHOSPHOINOSITIDE 3-KINASE INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Castanedo Georgette

  公开号：US20110105464A1

  公开（公告）日：2011-05-05

  Methods of using compounds of Formula Ia and Ib for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  本文披露了使用Ia和Ib化合物的方法，用于哺乳动物细胞中的体外、体内和原位诊断、预防或治疗相关病理状况。
• 6-(1-Carbamoyl-1-hydroxymethyl)penicillanic-acid derivatives
  申请人：PFIZER INC.

  公开号：EP0220939A1

  公开（公告）日：1987-05-06

  6-(1-Carbamoyl-1-hydroxymethyl)penicillanic acid derivatives of the formula: wherein n is 0, 1 or 2; R is hydrogen, a radical group forming an ester hydrolyzable under physiological conditions, or an acyloxymethyl or 1-(acyloxy)ethyl radical derived from a conventional beta-lactam antibiotic; and R1 and R2 are taken separately and are each independently for example, hydrogen, (C1-C4)alkyl, (C5-C6)cycloalkyl, phenyl benzyl or one of said groups substituted by methyl, hydroxy, (Cl-C2)alkoxy, -COOR3, or -CONR3R4; or R1 and RZ are taken together with the nitrogen to which they are attached to form for example, a pyrrolidine, piperidine, perhydroazepine, morpholine 4-[formyl, (C1-C4)alkyl, phenyl benzyl, pyridyl or 2-hydroxyethyl]piperazine, indoline, isoindoline, 1,2,3,4-tetrahydroquinoline or 1,2,3,4-tetrahydroisoquinoline ring system, or one af said ring systems substituted by methyl, hydroxy, hydroxymethyl, carboxy, carbamoyl, -COOR3 or -CONR3R4. The compounds are useful as antibacterial agents and/or betalactamase inhibitors.

  式中的 6-(1-氨基甲酰基-1-羟甲基)青霉烷酸衍生物： 其中 n 是 0、1 或 2； R 是氢、在生理条件下可水解的形成酯的基团、或来自传统 beta-内酰胺类抗生素的酰氧基甲基或 1-（酰氧基）乙基；以及 R1 和 R2 分别独立地为氢、(C1-C4)烷基、(C5-C6)环烷基、苯基苄基或被甲基、羟基、(Cl-C2)烷氧基、-COOR3 或-CONR3R4 取代的上述基团之一；或 R1 和 RZ 与它们所连接的氮一起形成例如吡咯烷、哌啶、过氢氮杂卓、吗啉 4-[甲酰基、(C1-C4)烷基、苯基苄基、吡啶基或 2-羟乙基]哌嗪、吲哚啉、异吲哚啉、1,2,3,4-四氢喹啉或 1,2,3,4-四氢异喹啉环系，或其中一个被甲基、羟基、羟甲基、羧基、氨基甲酰基、-COOR3 或 -CONR3R4 取代的环系。 这些化合物可用作抗菌剂和/或β-内酰胺酶抑制剂。
• [EN] 6-(1-CARBAMOYL-1-HYDROXYMETHYL)PENICILLANIC ACID DERIVATIVES
  申请人：BARTH, Wayne, E.

  公开号：WO1990006928A1

  公开（公告）日：1990-06-28

  (EN) 6-(1-Carbamoyl-1-hydroxymethyl)penicillanic acid derivatives are useful as antibacterials and/or betalactamase inhibitors.(FR) Des dérivés d'acide 6-(1-carbamoyl-1-hydroxyméthyl)pénicillanique sont utiles comme agents antibactériens et/ou comme inhibiteurs de la bétalactamase.

  6-(1-羰酰甲基-1-羟甲基)青霉素衍生物作为抗生素和/或其他类药物用途十分有用。