4-Nitrobenzyl (5r)-6-[(acetyloxy)(5-methyl-7,8-dihydro-6h-cyclopenta[e] [1,2,4]triazolo [1,5-a]pyrimidin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
기본 정보
- 표준 SMILES
CC(=O)OC(c1nc2nc(C)c3c(n2n1)CCC3)C1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]21- InChIKey
WXIDWEUCNZFXDE-UXVFNKRRSA-N- 분자식
- C25H21BrN6O7S
- 평균 분자량
- 629.4 g/mol
- 단동위원소 질량
- 628.03758
이름 및 식별자
- 우선 이름
- 4-Nitrobenzyl (5r)-6-[(acetyloxy)(5-methyl-7,8-dihydro-6h-cyclopenta[e] [1,2,4]triazolo [1,5-a]pyrimidin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
- IUPAC
- (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
이름 및 동의어
SCHEMBL5923132WXIDWEUCNZFXDE-UXVFNKRRSA-N4-nitrobenzyl (5r)-6-[(acetyloxy)(5-methyl-7,8-dihydro-6h-cyclopenta[e] [1,2,4]triazolo [1,5-a]pyrimidin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate4-nitrobenzyl (5R)-6-[(acetyloxy)(5-methyl-7,8-dihydro-6H-cyclopenta[e][1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate4-nitrobenzyl(5r)-6-[(acetyloxy)(5-methyl-7,8-dihydro-6h-cyclopenta[e][1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
데이터베이스 식별자
- PubChem CID
- 69608429
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 187 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 1,120
관련 반응
4건
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