기본 정보
- CAS
95672-01-8- 표준 SMILES
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1- InChIKey
QVPFKKWKDKAYSA-JOYOIKCWSA-N- 분자식
- C14H18ClNO7S
- 평균 분자량
- 379.8 g/mol
- 단동위원소 질량
- 379.0492508
개요
RN given for (6R)-isomer; structure given in first source
이름 및 식별자
- 우선 이름
- 3-Acetoxymethyl-7-chloro-3-cephem-4-carboxylate-1,1-dioxide tert-butylester
- IUPAC
- tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
- 영어명
- 3-acetoxymethyl-7-chloro-3-cephem-4-carboxylate-1,1-dioxide tert-butylester
- 분자식
- C14H18ClNO7S
- 분자량
- 379.81
이름 및 동의어
Amcccdb95672-01-83-Acetoxymethyl-7-chloro-3-cephem-4-carboxylate-1,1-dioxide tert-butylesterRefChem:92785CHEMBL314476SCHEMBL8671201DTXSID60914876QVPFKKWKDKAYSA-JOYOIKCWSA-NBDBM50015885tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatet-butyl 7alpha-chloro-3-acetoxymethyl-3-cephem-4-carboxylate-1,1-dioxide3-Acetoxymethyl-7-chloro-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
이름 더 보기
tert-butyl 1,1-dioxo-trans-7-chloroacephalosporanate
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-chloro-8-oxo-, 1,1-dimethylethyl ester, 5,5-doxide, (6R-cis)-tert-Butyl (6R,7S)-3-[(acetyloxy)methyl]-7-chloro-5,5,8-trioxo-5lambda~6~-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatetert-Butyl 3-[(acetyloxy)methyl]-7-chloro-5,5,8-trioxo-5lambda~6~-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 115 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 729
물리화학적 성질
- 끓는 점
- 603.383 · 603.383±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.476 · 1.476±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- -6.614 · -6.614±0.70(predicted)
관련 반응
2건
화합물 노트
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