기본 정보
- CAS
1206524-79-9- 표준 SMILES
COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN1C(=O)OC(C)(C)C- InChIKey
ZYJYPPYJVAFFOX-DOMZBBRYSA-N- 분자식
- C20H24ClN3O6
- 평균 분자량
- 437.9 g/mol
- 단동위원소 질량
- 437.1353632
이름 및 식별자
- 우선 이름
- 1-(tert-Butyl) 2-methyl (2S,4R)-4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-1,2-dicarboxylate
- IUPAC
- 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
- 현지명
- 1,2-피롤리딘디카르복실산,4-[(3-클로로-7-메톡시-2-퀴녹살리닐)옥시]-,1-(1,1-디메틸에틸)2-메틸에스테르,(2S,4R)-
- 영어명
- 1,2-Pyrrolidinedicarboxylic acid, 4-[(3-chloro-7-Methoxy-2-quinoxalinyl)oxy]-, 1-(1,1-diMethylethyl) 2-Methyl ester,(2S,4R)-
- 분자식
- C20H24ClN3O6
- 분자량
- 437.87
이름 및 동의어
1206524-79-91-(tert-Butyl) 2-methyl (2S,4R)-4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-1,2-dicarboxylate(2S,4R)-1-tert-butyl 2-methyl 4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-1,2-dicarboxylate1,2-Pyrrolidinedicarboxylic acid, 4-[(3-chloro-7-methoxy-2-quinoxalinyl)oxy]-, 1-(1,1-dimethylethyl) 2-methyl ester,(2S,4R)-(2S,4R)-4-[(3-Chloro-7-methoxy-2-quinoxalinyl)oxy]-,1-(1,1-dimethylethyl),- 1,2-Pyrrolidinedicarboxylic Acid 2-Methyl Ester1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate1-(2,5-Dichlorophenyl)ethanone-d3C20H24ClN3O6Grazoprevir Intermediate 2SCHEMBL6864274SCHEMBL29991596TQP0850
이름 더 보기
1,2-피롤리딘디카르복실산,4-[(3-클로로-7-메톡시-2-퀴녹살리닐)옥시]-,1-(1,1-디메틸에틸)2-메틸에스테르,(2S,4R)-(2S,4R)-1-tert-butyl 2-methyl 4-(2-chloro-6-methoxyquinoxalin-3-yloxy)pyrrolidine-1,2-dicarboxylate
ZYJYPPYJVAFFOX-DOMZBBRYSA-NCS-M2335MFCD26961025AKOS037650383(2S,4R)-1-tert-butyl2-methyl4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-1,2-dicarboxylate1-tert-butyl 2-methyl (2S,4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]pyrrolidine-1,2-dicarboxylateCS-14726DB-146820
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 100 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 630
물리화학적 성질
- 끓는 점
- 524.2 · 524.2±50.0 °C(Predicted)
- 밀도
- 1.324 · 1.324±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.42 · -1.42±0.48(Predicted)
화학 및 산업
응용 분야
용도(2S,4R)-4-[(3-Chloro-7-methoxy-2-quinoxalinyl)oxy]-,1-(1,1-dimethylethyl),- 1,2-Pyrrolidinedicarboxylic Acid 2-Methyl Ester acts as a reagent in the discovery of MK-5172 (M424985), a macrocyclic analog as an antiviral protease inhibitor. Reagent in the discovery of quinoxaline-based metathesis catalysts from the synthesis of Grazoprevir. It is a COVID19-related research product.
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