(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,3,6-trifluorophenyl)butan-1-one
기본 정보
- CAS
945261-50-7- 표준 SMILES
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)ccc(F)c1F- InChIKey
QYCBJMPVGAGUAX-MRVPVSSYSA-N- 분자식
- C16H15F6N5O
- 평균 분자량
- 407.31 g/mol
- 단동위원소 질량
- 407.11807909
이름 및 식별자
- 우선 이름
- (R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,3,6-trifluorophenyl)butan-1-one
- IUPAC
- (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,3,6-trifluorophenyl)butan-1-one
- 영어명
- Sitagliptin Impurity 22
- 분자식
- C16H15F6N5O
- 분자량
- 407.31
이름 및 동의어
945261-50-7CHEMBL394833(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,3,6-trifluorophenyl)butan-1-oneK2NW6QS5ECorb3215164945261-50-7(free base)BDBM502106534,5-Desfluoro-2,3-difluoro sitagliptinIA183166(3R)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-?]pyrazin-7(8H)-yl]-4-(2,3,6-trifluorophenyl)-1-butanone(3R)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,3,6-trifluorophenyl)-1-butanone(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,3,6-trifluorophenyl)butan-1-one phosphate
이름 더 보기
Sitagliptin Impurity 22Sitagliptin Impurity 127(3R)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-α]pyrazin-7(8H)-yl]-4-(2,3,6-trifluorophenyl)-1-butanone
1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,3,6-trifluorophenyl)-, (3R)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,3,6-trifluorophenyl)-1-butanone, (3R)-
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 77 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 566
물리화학적 성질
- 끓는 점
- 526 · 526.0±60.0 °C(Predicted)
- 밀도
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 7.17 · 7.17±0.10(Predicted)
관련 반응
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