기본 정보
- CAS
942492-24-2- 표준 SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc12- InChIKey
SSTUKJKTKBQKOU-LSDHHAIUSA-N- 분자식
- C20H20ClF3N4O2
- 평균 분자량
- 440.8 g/mol
- 단동위원소 질량
- 440.1226881
이름 및 식별자
- 우선 이름
- tert-Butyl (1S,4R)-6-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1,2,3,4-tetrahydro-1,4-epiminonaphthalene-9-carboxylate
- IUPAC
- tert-butyl (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
- 현지명
- 나프탈렌-1,4-이민-9-카르복실산,6-[[4-클로로-5-(트리플루오로메틸)-2-피리미디닐]a미노]-1,2,3,4-테트라히드로-,1,1-디메틸에틸에스테르,(1S,4R)-
- 영어명
- Naphthalen-1,4-iMine-9-carboxylic acid, 6-[[4-chloro-5-(trifluoroMethyl)-2-pyriMidinyl]aMino]-1,2,3,4-tetrahydro-, 1,1-diMethylethyl ester, (1S,4R)-
- 분자식
- C20H20ClF3N4O2
- 분자량
- 440.8466096
이름 및 동의어
942492-24-2tert-Butyl (1S,4R)-6-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1,2,3,4-tetrahydro-1,4-epiminonaphthalene-9-carboxylateNaphthalen-1,4-imine-9-carboxylic acid, 6-[[4-chloro-5-(trifluoromethyl)-2-pyrimidinyl]amino]-1,2,3,4-tetrahydro-, 1,1-dimethylethyl ester, (1S,4R)-tert-butyl (1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylateSSTUKJKTKBQKOU-LSDHHAIUSA-NCS-M1963Naphthalen-1,4-imine-9-carboxylic acid, 6-[[4-chloro-5-(trifluoromethyl)-2-pyrimidinyl]amino]-1,2,3,4-tetrahydro-, 1,1-dimethylethyl estertert-Butyl(1S,4R)-6-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1,2,3,4-tetrahydro-1,4-epiminonaphthalene-9-carboxylate나프탈렌-1,4-이민-9-카르복실산,6-[[4-클로로-5-(트리플루오로메틸)-2-피리미디닐]a미노]-1,2,3,4-테트라히드로-,1,1-디메틸에틸에스테르,(1S,4R)-Naphthalen-1,4-iMine-9-carboxylic acid, 6-[[4-chloro-5-(trifluoroMethyl)-2-pyriMidinyl]aMino]-1,2,3,4-tetrahydro-, 1,1-diMethylethyl ester, (1S,4R)-12
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 67.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 659
물리화학적 성질
- 끓는 점
- 529 · 529.0±60.0 °C(Predicted)
- 밀도
- 1.416 · 1.416±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.56 · 0.56±0.10(Predicted)
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