기본 정보
- CAS
503045-77-0- 표준 SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)cc(B(O)O)n3C(=O)OC(C)(C)C)CC1- InChIKey
GHBMDYBVWIQCIF-UHFFFAOYSA-N- 분자식
- C22H32BN3O8S
- 평균 분자량
- 509.4 g/mol
- 단동위원소 질량
- 509.2003163
이름 및 식별자
- 우선 이름
- 1H-Indole-1-carboxylic acid, 2-borono-5-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]sulfonyl]-, 1-(1,1-dimethylethyl) ester (9CI)
- IUPAC
- [1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindol-2-yl]boronic acid
- 현지명
- 1H-인돌-1-카르복실산,2-보로노-5-[[4-[(1,1-디메틸에톡시)카르보닐]-1-피페라지닐]술포닐]-,1-(1,1-디메틸에틸)에스테르(9CI)
- 영어명
- 1H-Indole-1-carboxylic acid, 2-borono-5-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]sulfonyl]-, 1-(1,1-dimethylethyl) ester (9CI)
- 분자식
- C22H32BN3O8S
- 분자량
- 509.38
이름 및 동의어
503045-77-01H-Indole-1-carboxylic acid, 2-borono-5-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]sulfonyl]-, 1-(1,1-dimethylethyl) ester (9CI)(1-(tert-Butoxycarbonyl)-5-((4-(tert-butoxycarbonyl)piperazin-1-yl)sulfonyl)-1H-indol-2-yl)boronic acidSCHEMBL5361898DTXSID70620870GHBMDYBVWIQCIF-UHFFFAOYSA-N1H-Indole-1-carboxylic acid,2-borono-5-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]sulfonyl]-,1-(1,1-dimethylethyl)ester{1-(tert-Butoxycarbonyl)-5-[4-(tert-butoxycarbonyl)piperazine-1-sulfonyl]-1H-indol-2-yl}boronic acid1-(tert-butoxycarbonyl)-5-{[4-(tert-butoxycarbonyl)piperazin-1-yl]sulfonyl}-1H-indol-2-ylboronic acid1H-인돌-1-카르복실산,2-보로노-5-[[4-[(1,1-디메틸에톡시)카르보닐]-1-피페라지닐]술포닐]-,1-(1,1-디메틸에틸)에스테르(9CI)1H-Indole-1-carboxylic acid, 2-borono-5-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]sulfonyl]-, 1-(1,1-dimethylethyl) ester
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- 극성 표면적
- 147 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 888
물리화학적 성질
- 끓는 점
- 681.5 · 681.5±65.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 7.76 · 7.76±0.30(Predicted)
관련 반응
3건
화합물 노트
불러오는 중…