7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

HCID 11236256

기본 정보

표준 SMILES
CCc1nnc2n1CCN(C(=O)C[C@@H](Cc1ccc(F)c(F)c1)NC(=O)OC(C)(C)C)C2
InChIKey
KAWQVKBVTQKAOP-OAHLLOKOSA-N
분자식
C22H29F2N5O3
평균 분자량
449.5 g/mol
단동위원소 질량
449.22384613

이름 및 식별자

우선 이름
7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
IUPAC
tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate

이름 및 동의어

SCHEMBL1509260KAWQVKBVTQKAOP-OAHLLOKOSA-N7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)-amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)-amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-alpha]pyrazine7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-alpha]pyrazine

데이터베이스 식별자

PubChem CID
11236256

물성

구조 계산 물성

XLogP
2.2
극성 표면적
89.4 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
7
회전 가능 결합 수
8
무거운 원자 수
32

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