25-하이드록시몬테루카스트
1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid
기본 정보
- CAS
200804-28-0- 표준 SMILES
CC(C)(O)c1cc(O)ccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1- InChIKey
OUCJSWWLSUSPOP-OZBDQGCQSA-N- 분자식
- C35H36ClNO4S
- 평균 분자량
- 602.2 g/mol
- 단동위원소 질량
- 601.2053575
이름 및 식별자
- 우선 이름
- 1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid
- IUPAC
- 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
- 현지명
- 25-하이드록시몬테루카스트
- 영어명
- 25-Hydroxy Montelukast
- 분자식
- C35H36ClNO4S
- 분자량
- 602.18
이름 및 동의어
200804-28-0UNII-P1WK0EP5ZDP1WK0EP5ZD1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acidMONTELUKAST METABOLITE M3Cyclopropaneacetic acid, 1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-Cyclopropaneacetic acid, 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-, (R-(E))-Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-RefChem:19686725-Hydroxy Montelukast2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acidCHEMBL3526239
이름 더 보기
25-하이드록시몬테루카스트1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[4-hydroxy-2-(1-hydroxy-1-Methylethyl)phenyl]propyl]thio]Methyl]cyclopropaneacetic Acid
물성
구조 계산 물성
- XLogP
- 7.4
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 925
물리화학적 성질
- 끓는 점
- 792.6 · 792.6±60.0 °C(Predicted)
- 밀도
- 1.311 · 1.311±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.76 · 4.76±0.10(Predicted)
관련 반응
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