기본 정보
- CAS
816444-90-3- 표준 SMILES
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C)C(C)(C)C- InChIKey
ODCGBMOBUUHGRG-ZDEQEGDKSA-N- 분자식
- C19H33N3O4
- 평균 분자량
- 367.5 g/mol
- 단동위원소 질량
- 367.24710654
이름 및 식별자
- 우선 이름
- (1R,2S,5S)-3-((2S)-2-((((1,1-Dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
- IUPAC
- (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
- 영어명
- (1R,2S,5S)-3-[(S)-2-(3-tert-Butyl-ureido)-3,3-dimethyl-butyryl]-6,6-dimethyl-3-aza-bicyclo[3.1.0]hexane-2-carboxylic acid
- 분자식
- C19H33N3O4
- 분자량
- 367.48
이름 및 동의어
816444-90-3Boceprevir metaboliten M4QX2Y9CCT6J(1r,2s,5s)-3-((2s)-2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxylic acid(1R,2S,5S)-3-[(2S)-2-[[[[1,1-Dimethylethyl]amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic Acid3-Azabicyclo(3.1.0)hexane-2-carboxylic acid, 3-((2S)-2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-, (1R,2S,5S)-RefChem:196404Boceprevir Metabolite M4(1R,2S,5S)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-aza-bicyclo[3.1.0]hexane-2-carboxylic acid(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acidUNII-QX2Y9CCT6JSCHEMBL2055327
이름 더 보기
Boceprevir metabolite 4(1R,2S,5S)-3-[(S)-2-(3-Tert-butyl-ureido)-3,3-dimethyl-butyr...(1R,2S,5S)-3-[(S)-2-(3-tert-Butyl-ureido)-3,3-dimethyl-butyryl]-6,6-dimethyl-3-aza-bicyclo[3.1.0]hexane-2-carboxylic aci
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 98.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 615
물리화학적 성질
- 녹는점
- 125 · 125-135°C
- 끓는 점
- 571.9 · 571.9±35.0 °C(Predicted)
- 밀도
- 1.133 · 1.133
- 저장 조건
- Refrigerator
- 용해도
- DMSO및메탄올에 용해됨
- 산도 계수 (pKa)
- 3.54 · 3.54±0.40(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
화학 및 산업
응용 분야
용도A metabolite of the Hepatitis C virus NS3 serine protease inhibitor Boceprevir (B675500).
상·하류 제품 정보
하류 제품
공급사18 곳
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