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기본 정보
- CAS
486460-22-4- 표준 SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F- InChIKey
AXHCIYKYKSIHCB-CQSZACIVSA-N- 분자식
- C21H24F5N5O3
- 평균 분자량
- 489.4 g/mol
- 단동위원소 질량
- 489.17993045
이름 및 식별자
- 우선 이름
- 4-Desfluoro N-boc sitagliptin
- IUPAC
- tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
- 영어명
- Sitagliptin Impurity 8
- 분자식
- C21H24F5N5O3
- 분자량
- 489.44
이름 및 동의어
4-Desfluoro N-boc sitagliptinUNII-2SHC36P9ZT2SHC36P9ZT486460-22-41,1-Dimethylethyl N-((1R)-1-((2,5-difluorophenyl)methyl)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-3-oxopropyl)carbamateCarbamic acid, N-((1R)-1-((2,5-difluorophenyl)methyl)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-3-oxopropyl)-, 1,1-dimethylethyl estertert-Butyl (R)-(1-(2,5-difluorophenyl)-4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)butan-2-yl)carbamateSCHEMBL15092507-[(3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine7-[(3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-alpha]pyrazineSitagliptin Impurity 81,1-Dimethylethyl N-[(1R)-1-[(2,5-difluorophenyl)methyl]-3-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-3-oxopropyl]carbamate
이름 더 보기
Carbamic acid, N-[(1R)-1-[(2,5-difluorophenyl)methyl]-3-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-3-oxopropyl]-, 1,1-dimethylethyl ester
물성
구조 계산 물성보충 중
- XLogP
- 2.2
- 극성 표면적
- 89.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 735
물리화학적 성질
- 밀도
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.71 · 11.71±0.46(Predicted)
화학 및 산업
공급사1 곳
利翰（上海）生物科技有限公司13918779495 · [email protected]
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