기본 정보
- CAS
142580-65-2- 표준 SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C- InChIKey
LYMBPRXTWAXSBF-VMAPGKTHSA-N- 분자식
- C29H47N3O4
- 평균 분자량
- 501.7 g/mol
- 단동위원소 질량
- 501.35665699
이름 및 식별자
- 우선 이름
- Carbamic acid, ((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester
- IUPAC
- tert-butyl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
- 영어명
- (3S,4aS,8aS)-
- 분자식
- C29H47N3O4
- 분자량
- 501.7
이름 및 동의어
142580-65-2CHEMBL82338tert-butyl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamateCarbamic acid, ((1S,2R)-3-((3S,4aS,8aS)-3-(((1,1-dimethylethyl)amino)carbonyl)octahydro-2(1H)-isoquinolinyl)-2-hydroxy-1-(phenylmethyl)propyl)-, 1,1-dimethylethyl ester3(3(S)-(((1,1-Dimethylethoxy)carbonyl)amino)-4-phenyl-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)-3-decahydroisoquinolinecarboxamide3[3(S)-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]-N-(1,1-dimethylethyl)-3-decahydroisoquinolinecarboxamideCarbamic acid, [(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl esterDTXSID70931534BDBM50006824DB-221936(3S,4aS,8aS)-2-[(2R,3S)-3-{[tert-Butoxy(hydroxy)methylidene]amino}-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinoline-3-carboximidic acid[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid tert-butyl ester
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 90.9 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 723
물리화학적 성질
- 녹는점
- 71 oC · >71oC (dec.)
- 끓는 점
- 680.5 · 680.5±55.0 °C(Predicted)
- 밀도
- 1.082 · 1.082±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 12.11 · 12.11±0.46(Predicted)
- 물리적 상태
- 고체
- 색상
- 황백색에서 연한 노란색
화학 및 산업
응용 분야
용도Intermediate in the preparation of HIV-1 protease inhibitors.
공급사5 곳
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
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深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
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