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1,4-Dioxa-8-azaspiro(4.5)decane → HCID 58815957, 화합물

HRID 2245884
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HRID 2245884 반응식
[CH2:1]([N:4]1[C@H:9]([CH3:10])[CH2:8][N:7]([C@@H:11]([C:29]2[CH:34]=[CH:33][CH:32]=[C:31]([OH:35])[CH:30]=2)[C:12]2[CH:13]=[C:14]([CH:26]=[CH:27][CH:28]=2)[C:15](N(C2C=CC=C(F)C=2)C)=[O:16])[C@@H:6]([CH3:36])[CH2:5]1)[CH:2]=[CH2:3].[O:37]1[C:41]2([CH2:46][CH2:45][NH:44][CH2:43][CH2:42]2)[O:40][CH2:39][CH2:38]1.C([Mg]Cl)(C)C.ClCCl.C(OCC)(=O)C>C1COCC1>[OH-:16].[NH4+:4].[CH2:1]([N:4]1[C@H:9]([CH3:10])[CH2:8][N:7]([C@@H:11]([C:29]2[CH:34]=[CH:33][CH:32]=[C:31]([OH:35])[CH:30]=2)[C:12]2[CH:13]=[C:14]([C:15]([N:44]3[CH2:45][CH2:46][C:41]4([O:40][CH2:39][CH2:38][O:37]4)[CH2:42][CH2:43]3)=[O:16])[CH:26]=[CH:27][CH:28]=2)[C@@H:6]([CH3:36])[CH2:5]1)[CH:2]=[CH2:3]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 4

HCID 674351,4-Dioxa-8-azaspiro(4.5)decaneHCID 9826770DPI-3290HCID 21226138Dichloromethane ethylacetateHCID 178418918HCID 178418918, 화합물

생성물 2

HCID 14923Ammonium Hydroxide수율 2%HCID 58815957HCID 58815957, 화합물수율 189.3%

시약·촉매·용매 1

HCID 8028Tetrahydrofuran용매2회

실험 절차

A 250 mL 3-necked round bottom flask equipped with a magnetic stir bar, a condenser topped with a nitrogen outlet, a stopper, and a rubber septum was flushed with nitrogen and charged with 24.38 g (50 mmol, 1 eq) of 3-[(R)-((2S,5R)-4-allyl-2,5-dimethyl-1-piperazinyl)(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide {DPI-3290; U.S. Pat. No. 5,574,159, Example 16}, 7.5 mL (58.5 mmol, 1.17 eq) of 1,4-dioxa-8-azaspiro-[4.5]decane, and 100 mL of anhydrous tetrahydrofuran. While stirring briskly, 55 mL (110 mmol, 2.2 eq) of 2.0 M isopropylmagnesium chloride in THF was added by syringe over 5 minutes. A vigorous, exothermic reaction ensued. After addition was completed, a heating mantle was attached and the reaction was heated to reflux for 4 hours. The reaction was cooled to room temperature overnight under nitrogen. The reaction was quenched by careful addition of 15 mL of saturated aqueous NH4Cl solution and stirred vigorously for 30 minutes. Approximately 15 g of anhydrous magnesium sulfate was added and the mixture was filtered, rinsing the solids with THF (2×25 mL). The filtrate was concentrated in vacuo and the residue was partitioned between 100 mL ethyl acetate and water. The aqueous solution was adjusted to pH=8-9 using saturated sodium bicarbonate solution. The layers were separated and the organic phase was washed with water and then brine. The organic extract was dried over sodium sulfate/magnesium sulfate and the solvent was removed in vacuo, leaving 31.85 g of crude product as an amber-colored foam. Chromatography of this material on ˜300 g of silica gel eluting with dichloromethane/ethyl acetate with 2% ammonium hydroxide yielded 23.93 g (91.5%) of {3-[(R)-((2S,5R)-4-allyl-2,5-dimethyl-1-piperazinyl)(3-hydroxyphenyl)methyl]-phenyl}-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methanone as an off-white foam. Calculated for C30H39N3O4 0.1 CH2Cl2 0.1 C4H8O2: %C, 70.05; H, 7.71; N, 8.04. Found: %C, 69.95; H, 7.80; N, 8.05. 1H NMR (300 MHz, CDCl3): {tilde over (□)}□d, J=7.6 Hz, 1H), 7.45 (s, 1H), 7.33-7.23 (m, 2H), 7.05 (t, J=7.7 Hz, 1H), 6.56 (t, J=8.3 Hz, 2H), 6.53 (s, 1H), 5.95-5.82 (m, 1H), 5.21 (d, J=9.3Hz, 1H), 5.16 (s, 2H), 3.97 (s, 4H), 3.82 (br s, 2H), 3.45-3.38 (m, 3H), 2.90-2.80 (m, 2H), 2.63-2.45 (m, 3H), 2.13 (dd, J=1.1, 10.9 Hz, 1H), 1.91 (dd, J=1.0, 11.2 Hz, 1H), 1.78 (br s, 2H), 1.60 (br s, 2H), 1.14 (d, J=6.0 Hz, 3H), 0.99 (d, J=6.1 Hz, 3H).

후처리

  1. customA 250 mL 3-necked round bottom flask equipped with a magnetic stir bar, a condenser
  2. customtopped with a nitrogen outlet
  3. customa stopper, and a rubber septum was flushed with nitrogen
  4. customA vigorous, exothermic reaction
  5. additionAfter addition
  6. temperaturethe reaction was heated
  7. temperatureto reflux for 4 hours
  8. customThe reaction was quenched by careful addition of 15 mL of saturated aqueous NH4Cl solution
  9. stirringstirred vigorously for 30 minutes
  10. additionApproximately 15 g of anhydrous magnesium sulfate was added
  11. filtrationthe mixture was filtered
  12. washrinsing the solids with THF (2×25 mL)
  13. concentrationThe filtrate was concentrated in vacuo
  14. customthe residue was partitioned between 100 mL ethyl acetate and water
  15. customThe layers were separated
  16. washthe organic phase was washed with water
  17. extractionThe organic extract
  18. dry with materialwas dried over sodium sulfate/magnesium sulfate
  19. customthe solvent was removed in vacuo
  20. customleaving 31.85 g of crude product as an amber-colored foam

출처 및 근거

ORD 기록
ord-5a62ce1348b44a399cd57071da6eaeca
출처 데이터셋
uspto-grants-2010_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07683168B2

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