기본 정보
- CAS
338990-84-4- 표준 SMILES
CNCC(=O)OCc1cccnc1N(C)C(=O)O[C@H](C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.[Cl-]- InChIKey
HNEGGBMEKPHMRM-IRLLQZPGSA-M- 분자식
- C35H35ClF2N8O5S
- 평균 분자량
- 753.2 g/mol
- 단동위원소 질량
- 752.2107714
이름 및 식별자
- 우선 이름
- 1-((2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((R)-1-((methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium chloride
- IUPAC
- [2-[[(1R)-1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxy]carbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate chloride
이름 및 동의어
DTXSID60955486{2-[{[(1R)-1-{1-[(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy]carbonyl}(methyl)amino]pyridin-3-yl}methyl N-methylglycinate chloride{2-[{[1-(1-{3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl}-1H-1,2,4-triazol-4-ium-4-yl)ethoxy]carbonyl}(methyl)amino]pyridin-3-yl}methyl N-methylglycinate chloride1-((2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((R)-1-((methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium chloride
데이터베이스 식별자
- CAS
338990-84-4- PubChem CID
- 56841471
- DTXSID
DTXSID60955486
물성
구조 계산 물성
- 극성 표면적
- 188 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,210
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