ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /反応

Water → 2-(4-Cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3,4'-difluoro-[1,1'-biphenyl]-4-yl)acetamide

HRID 1525898
ノート
印刷プレビュー

反応式

HRID 1525898 の反応式
Br[C:2]1[CH:7]=[CH:6][C:5]([CH:8]([N:12]2[CH2:26][CH2:25][C:15]3([O:20][CH2:19][C:18](=[O:21])[N:17]([CH:22]4[CH2:24][CH2:23]4)[CH2:16]3)[CH2:14][CH2:13]2)[C:9]([NH2:11])=[O:10])=[C:4]([F:27])[CH:3]=1.[F:28][C:29]1[CH:34]=[CH:33][C:32](B(O)O)=[CH:31][CH:30]=1.C(=O)([O-])[O-].[K+].[K+].O>O1CCOCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].C(Cl)Cl.C(#N)C>[CH:22]1([N:17]2[CH2:16][C:15]3([CH2:25][CH2:26][N:12]([CH:8]([C:5]4[CH:6]=[CH:7][C:2]([C:32]5[CH:33]=[CH:34][C:29]([F:28])=[CH:30][CH:31]=5)=[CH:3][C:4]=4[F:27])[C:9]([NH2:11])=[O:10])[CH2:13][CH2:14]3)[O:20][CH2:19][C:18]2=[O:21])[CH2:24][CH2:23]1
参加物実験手順後処理出典と根拠反応ノート

参加物

8

反応物 4

HCID 962WaterHCID 11430Potassium CarbonateHCID 2856454-Fluorophenylboronic acidHCID 71271075HCID 71271075、化合物

生成物 1

HCID 712758162-(4-Cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3,4'-difluoro-[1,1'-biphenyl]-4-yl)acetamide収率 64.4%

試薬・触媒・溶媒 3

HCID 178418807
HCID 178418807、化合物
触媒
HCID 6342Acetonitrile溶媒
HCID 312751,4-Dioxane溶媒

実験手順

A solution of 2-(4-bromo-2-fluorophenyl)-2-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)acetamide (0.341 mmol) in dry 1,4-dioxane (1.5 mL) was treated with (4-fluorophenyl)boronic acid (0.375 mmol), PdCl2(dppf)-CH2Cl2 adduct (0.017 mmol) and 2M aq potassium carbonate (1.022 mmol). The solution was degassed with a stream of nitrogen for three minutes, at which point the reaction vessel was purged with nitrogen and sealed, and the mixture irradiated in a Biotage Initiator Microwave at 120° C. for 15 min. The resulting black mixture was diluted with water (50 mL) and extracted three times with ethyl acetate. The combined organic layers were treated with Silicycle Si-thiol (20 mg), dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was purified by reverse phase HPLC (20-65% acetonitrile/water with 0.1% NH4OH) and by reverse phase HPLC (10-50% acetonitrile with 0.1% TFA/water with 0.1% TFA). Fractions containing the desired product were combined and the pH of the resulting mixture was adjusted to ˜10 with 30% w/v aq ammonium hydroxide. This mixture was concentrated to a minimal volume in vacuo and was then extracted with dichloromethane three times. The combined organic layers were dried over sodium sulfate, filtered and concentrated in vacuo. Lyophilization of the product from water (w/25% acetonitrile) afforded the title compound as a white solid (100 mg, 61% yield). MS(ES)+m/e 456.1 [M+H]+.

後処理

  1. customThe solution was degassed with a stream of nitrogen for three minutes, at which
  2. customwas purged with nitrogen
  3. customsealed
  4. customthe mixture irradiated in a Biotage Initiator Microwave at 120° C. for 15 min
  5. additionThe resulting black mixture was diluted with water (50 mL)
  6. extractionextracted three times with ethyl acetate
  7. additionThe combined organic layers were treated with Silicycle Si-thiol (20 mg)
  8. dry with materialdried over sodium sulfate
  9. filtrationfiltered
  10. concentrationconcentrated in vacuo
  11. customThe crude material was purified by reverse phase HPLC (20-65% acetonitrile/water with 0.1% NH4OH) and by reverse phase HPLC (10-50% acetonitrile with 0.1% TFA/water with 0.1% TFA)
  12. additionFractions containing the desired product
  13. concentrationThis mixture was concentrated to a minimal volume in vacuo
  14. extractionwas then extracted with dichloromethane three times
  15. dry with materialThe combined organic layers were dried over sodium sulfate
  16. filtrationfiltered
  17. concentrationconcentrated in vacuo

出典と根拠

ORDレコード
ord-b34dd14012f14d0f80d8f10359f1bc3c
出典データセット
uspto-grants-2015_07
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09084794B2

反応ノート

読み込み中…

このページの内容参加物実験手順後処理出典と根拠反応ノート