기본 정보
- CAS
154612-31-4- 표준 SMILES
CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2cccnc2)C[C@H]1C(=O)NC(C)(C)C- InChIKey
IMPWGYVYFQPDFN-SZNOJMITSA-N- 분자식
- C41H52N6O4S
- 평균 분자량
- 725 g/mol
- 단동위원소 질량
- 724.37707533
이름 및 식별자
- 우선 이름
- Bila 1906 BS
- IUPAC
- N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
- 영어명
- 2-Quinolinecarboxamide,N-[(1S)-1-[[[(1S,2R)-3-[(2S,4R)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-[(3-pyridinylmethyl)thio]-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropyl]-
- 분자식
- C41H52N6O4S
- 분자량
- 724.96
이름 및 동의어
BILA 1906 BS154612-31-4DTXSID701656752-Quinolinecarboxamide, N-((1S)-1-((((1S,2R)-3-((2S,4R)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-((3-pyridinylmethyl)thio)-1-piperidinyl)-2-hydroxy-1-(phenylmethyl)propyl)amino)carbonyl)-2-methylpropyl)-2-Quinolinecarboxamide, N-[(1S)-1-[[[(1S,2R)-3-[(2S,4R)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-[(3-pyridinylmethyl)thio]-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropyl]-RefChem:329463DTXCID1088166N-[(1r)-1-{[(1s,2s)-1-Benzyl-3-{(2r,4s)-2-(Tert-Butylcarbamoyl)-4-[(Pyridin-3-Ylmethyl)sulfanyl]piperidin-1-Yl}-2-Hydroxypropyl]carbamoyl}-2-Methylpropyl]quinoline-2-CarboxamideN-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide1idaorb1701040SCHEMBL7384659
이름 더 보기
BILA1906BSBILA-1906-BS2-Quinolinecarboxamide,N-[(1S)-1-[[[(1S,2R)-3-[(2S,4R)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-[(3-pyridinylmethyl)thio]-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropyl]-
물성
구조 계산 물성
- XLogP
- 5.9
- 극성 표면적
- 162 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,140
물리화학적 성질
- 끓는 점
- 994.48 · 994.480±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.245 · 1.245±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 11.263 · 11.263±0.46(predicted)
화학 및 산업
공급사2 곳
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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