기본 정보
- CAS
1399715-48-0- 표준 SMILES
CC1(C)CC(C)(C)CC(O)(C(F)(F)C(=O)N2CCC[C@H]2c2cc(COc3cccnc3)on2)C1- InChIKey
CSZFOLMDHFDLLR-FQEVSTJZSA-N- 분자식
- C25H33F2N3O4
- 평균 분자량
- 477.5 g/mol
개요
Setafrastat is a small molecule drug. Setafrastat has a monoisotopic molecular weight of 477.24 Da.
이름 및 식별자
- 우선 이름
- Setafrastat
- IUPAC
- 2,2-difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-1-[(2S)-2-[5-(pyridin-3-yloxymethyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]ethanone
- 영어명
- Setafrastat
- 분자식
- C25H33F2N3O4
- 분자량
- 477.54
이름 및 동의어
SetafrastatSetafrastat [INN]A4GA99B6HK1399715-48-0UNII-A4GA99B6HKTS133TS-1332,2-Difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-1-((2S)-2-(5-((3-pyridinyloxy)methyl)-3-isoxazolyl)-1-pyrrolidinyl)ethanoneEthanone, 2,2-difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-1-((2S)-2-(5-((3-pyridinyloxy)methyl)-3-isoxazolyl)-1-pyrrolidinyl)-setafrastatumRefChem:1826102,2-difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-1-[(2S)-2-[5-(pyridin-3-yloxymethyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]ethanone
이름 더 보기
Ethanone, 2,2-difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-1-[(2S)-2-[5-[(3-pyridinyloxy)methyl]-3-isoxazolyl]-1-pyrrolidinyl]-2,2-Difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-1-[(2S)-2-[5-[(3-pyridinyloxy)methyl]-3-isoxazolyl]-1-pyrrolidinyl]ethanone (ACI)
orb1699321SCHEMBL17103750AKOS040749486DA-77809HY-109102CS-0039502T28760(S)-2,2-Difluoro-2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)-1-(2-(5-((pyridin-3-yloxy)methyl)isoxazol-3-yl)pyrrolidin-1-yl)ethanone
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 88.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 732
물리화학적 성질
- 끓는 점
- 636.7 · 636.7±55.0 °C(Predicted)
- 밀도
- 1.223 · 1.223±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.23 · 13.23±0.60(Predicted)
화학 및 산업
공급사4 곳
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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