기본 정보
- CAS
213135-55-8- 표준 SMILES
CC(C)(CO)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1- InChIKey
LGNQXYJOAQQMEH-RIVMDFSBSA-N- 분자식
- C32H45N3O5S
- 평균 분자량
- 583.8 g/mol
- 단동위원소 질량
- 583.30799272
이름 및 식별자
- 우선 이름
- (3S,4aS,8aS)-Decahydro-N-(2-hydroxy-1,1-dimethylethyl)-2-[(2R,3R)-2-hydroxy-3-carbobenzyloxyamino-4-phenylthiobutyl]-3-isoquinolinecarboxamide
- IUPAC
- benzyl N-[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
- 영어명
- (3S,4aS,8aS)-Decahydro-N-(2-hydroxy-1,1-dimethylethyl)-2-[(2R,3R)-2-hydroxy-3-carbobenzyloxyamino-4-phenylthiobutyl]-3-isoquinolinecarboxamide
- 분자식
- C32H45N3O5S
- 분자량
- 583.78
이름 및 동의어
213135-55-8(3S,4aS,8aS)-Decahydro-N-(2-hydroxy-1,1-dimethylethyl)-2-[(2R,3R)-2-hydroxy-3-carbobenzyloxyamino-4-phenylthiobutyl]-3-isoquinolinecarboxamidebenzyl N-[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate(3S,4aS,8aS)-Decahydro-N-(2-hydroxy-1,1-dimethylethyl)-2-[(2R,3R)-2-hydroxy-3-carbobenzyloxyamino-4-DTXSID20661879AKOS030243235DB-289919Benzyl ((2R,3R)-3-hydroxy-4-((3S,4aS,8aS)-3-((1-hydroxy-2-methylpropan-2-yl)carbamoyl)octahydroisoquinolin-2(1H)-yl)-1-(phenylthio)butan-2-yl)carbamate, >98%Benzyl [(2R,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]octahydroisoquinolin-2(1H)-yl]-1-(phenylsulfanyl)butan-2-yl]carbamate[(1R,2R)-2-Hydroxy-3-[(3S,4aS,8aS)-octahydro-3-[[(2-hydroxy-1,1-diMethylethyl)aMino]carbonyl]-2(1H)-isoquinolinyl]-1-[(phenylthio)Methyl]propyl]carbaMic Acid PhenylMethyl EsterCarbamic acid, [(1R,2R)-2-hydroxy-3-[(3S,4aS,8aS)-octahydro-3-[[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl]-2(1H)-isoquinolinyl]-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester (9CI)
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 136 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 817
물리화학적 성질
- 녹는점
- 127 · 127-129C
- 끓는 점
- 805.3 · 805.3±65.0 °C(Predicted)
- 밀도
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 디클로로메탄(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 11.38 · 11.38±0.46(Predicted)
- 색상
- 미색부터 페일 베이지까지
화학적 성질
Off-White Solid
화학 및 산업
응용 분야
용도An intermediate in the synthesis for the metabolite of Nelfinavir
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