기본 정보
- CAS
943637-14-7- 표준 SMILES
CC(N(C)Cc1cc(CCC(C)(C)O)c2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1)C(C)(C)C- InChIKey
VWZDRKUIILQDLW-UHFFFAOYSA-N- 분자식
- C26H43BN2O5
- 평균 분자량
- 474.4 g/mol
- 단동위원소 질량
- 474.3265026
이름 및 식별자
- 우선 이름
- (1-(tert-Butoxycarbonyl)-6-(((3,3-dimethylbutan-2-yl)(methyl)amino)methyl)-4-(3-hydroxy-3-methylbutyl)-1H-indol-2-yl)boronic acid
- IUPAC
- [6-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-(3-hydroxy-3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
- 영어명
- 1H-Indole-1-carboxylic acid, 2-borono-4-(3-hydroxy-3-methylbutyl)-6-[[methyl(1,2,2-trimethylpropyl)amino]methyl]-, 1-(1,1-dimethylethyl) ester
- 분자식
- C26H43BN2O5
- 분자량
- 474.44
이름 및 동의어
943637-14-71H-Indole-1-carboxylic acid, 2-borono-4-(3-hydroxy-3-methylbutyl)-6-[[methyl(1,2,2-trimethylpropyl)amino]methyl]-, 1-(1,1-dimethylethyl) ester(1-(tert-Butoxycarbonyl)-6-(((3,3-dimethylbutan-2-yl)(methyl)amino)methyl)-4-(3-hydroxy-3-methylbutyl)-1H-indol-2-yl)boronic acid[1-(tert-Butoxycarbonyl)-6-{[(3,3-dimethylbutan-2-yl)(methyl)amino]methyl}-4-(3-hydroxy-3-methylbutyl)-1H-indol-2-yl]boronic acidSCHEMBL14005281DTXSID207234261H-Indole-1-carboxylic acid,2-borono-4-(3-hydroxy-3-methylbutyl)-6-[[methyl(1,2,2-trimethylpropyl)amino]methyl]-,1-(1,1-dimethylethyl)ester2-BORONO-4-(3-HYDROXY-3-METHYLBUTYL)-6-[[METHYL(1,2,2-TRIMETHYLPROPYL)AMINO]METHYL]-1H-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTERReaxys ID: 15510167VWZDRKUIILQDLW-UHFFFAOYSA-N
데이터베이스 식별자
- CAS
943637-14-7- PubChem CID
- 57356795
- DTXSID
DTXSID20723426
물성
구조 계산 물성
- 극성 표면적
- 95.2 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 688
물리화학적 성질
- 끓는 점
- 604.5 · 604.5±65.0 °C(Predicted)
- 밀도
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.12 · 8.12±0.30(Predicted)
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