기본 정보
- CAS
1578153-27-1- 표준 SMILES
COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl- InChIKey
QJLRUAVQNXTCMO-RDJZCZTQSA-N- 분자식
- C21H20ClFN4O5S
- 평균 분자량
- 494.9 g/mol
이름 및 식별자
- 우선 이름
- (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
- IUPAC
- (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
- 영어명
- RO6889678
- 분자식
- C21H20ClFN4O5S
- 분자량
- 494.92
이름 및 동의어
RO68896781578153-27-1CHEMBL4064672(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acidorb1298407SCHEMBL15508072SCHEMBL17874012EX-A6634BDBM50237769AKOS040759640AC-36756TS-09936
이름 더 보기
RO6889678, 10 mM in DMSO(S)-4-(((R)-6-(2-Chloro-4-fluorophenyl)-5-(methoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)morpholine-3-carboxyli c acid3-Morpholinecarboxylic acid, 4-[[(6R)-6-(2-chloro-4-fluorophenyl)-3,6-dihydro-5-(methoxycarbonyl)-2-(2-thiazolyl)-4-pyrimidinyl]methyl]-, (3S)-inhibit,Hepatitis B virus,coregulated protein,UDP-glucuronosyltransferase,HB capsid formation,ADME,CYP3A4,RO-6889678,RO6889678,hepatocytes,CYPs,Cytochrome P450,UGT1A3,oxidation,RO 6889678,HBV,UGT1A1,Inhibitor,glucuronidation
HY-124364CS-0086301T9054RO6889678; RO-6889678; RO 6889678(3S)-4-[[(6R)-6-(2-Chloro-4-fluorophenyl)-3,6-dihydro-5-(methoxycarbonyl)-2-(2-thiazolyl)-4-pyrimidinyl]methyl]-3-morpholinecarboxylic acid(S)-4-(((R)-6-(2-Chloro-4-fluorophenyl)-5-(methoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)morpholine-3-carboxylic acid
물성
구조 계산 물성
- XLogP
- -0.5
- 극성 표면적
- 142 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 830
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