기본 정보
- CAS
2503325-21-9- 표준 SMILES
C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CCC1(F)F- InChIKey
YQALLLNHBDHXFZ-GOSISDBHSA-N- 분자식
- C29H30F5N5O2
- 평균 분자량
- 575.6 g/mol
- 단동위원소 질량
- 575.23196603
이름 및 식별자
- 우선 이름
- Cbl-b-IN-2
- IUPAC
- 6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
- 영어명
- 1H-Isoindol-1-one, 6-[[(3R)-4,4-difluoro-3-methyl-1-piperidinyl]methyl]-2,3-dihydro-2-[3-[3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]phenyl]-4-(trifluoromethyl)-
- 분자식
- C29H30F5N5O2
- 분자량
- 575.57
이름 및 동의어
Cbl-b-IN-22503325-21-96-{[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl}-2-(3-{3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl}phenyl)-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-oneKN68V2TW9Gorb1685967CHEMBL5953177SCHEMBL22528027US11464802, Compound 8YQALLLNHBDHXFZ-GOSISDBHSA-NBDBM575639DA-62104
이름 더 보기
HY-141431CS-0169247T64072EN300-36488656(R)-6-((4,4-difluoro-3-methylpiperidin-1-yl)methyl)-2-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)isoindolin-1-one1H-Isoindol-1-one, 6-[[(3R)-4,4-difluoro-3-methyl-1-piperidinyl]methyl]-2,3-dihydro-2-[3-[3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]phenyl]-4-(trifluoromethyl)-6-[[(3R)-4,4-Difluoro-3-methyl-1-piperidinyl]methyl]-2,3-dihydro-2-[3-[3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]phenyl]-4-(trifluoromethyl)-1H-isoindol-1-one
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 63.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 964
물리화학적 성질
- 끓는 점
- 683.2 · 683.2±65.0 °C(Predicted)
- 밀도
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.82 · 4.82±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- Off-white to light yellow
화학 및 산업
공급사2 곳
安徽今昱生物化工产品技术研发有限公司055167162561 13295518198 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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