기본 정보
- CAS
114082-56-3- 표준 SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)c3c[nH]c4nc(N5CCNCC5)ncc4c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O- InChIKey
RGEQDJPBCCKBNX-AIXNMGRTSA-N- 분자식
- C28H30N8O7S
- 평균 분자량
- 622.7 g/mol
- 단동위원소 질량
- 622.1958165
이름 및 식별자
- 우선 이름
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:6)
- IUPAC
- (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
이름 및 동의어
114082-56-34-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:6)RefChem:296490DTXSID20921268(2S,5R,6R)-6-{[1-Hydroxy-2-({hydroxy[5-oxo-2-(piperazin-1-yl)-1,5-dihydropyrido[2,3-d]pyrimidin-6-yl]methylidene}amino)-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6-{[1-Hydroxy-2-({hydroxy[5-oxo-2-(piperazin-1-yl)-1,5-dihydropyrido[2,3-d]pyrimidin-6-yl]methylidene}amino)-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
데이터베이스 식별자
- CAS
114082-56-3- PubChem CID
- 5748890
- DTXSID
DTXSID20921268
물성
구조 계산 물성
- XLogP
- -1.3
- 극성 표면적
- 231 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,230
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…