기본 정보
- CAS
127767-64-0- 표준 SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](COCCF)C3)[C@H](C)[C@H]12- InChIKey
NLQWFXROOGWXSR-PQCBQTOFSA-N- 분자식
- C17H25FN2O5S
- 평균 분자량
- 388.5 g/mol
- 단동위원소 질량
- 388.14682124
개요
structure in first source
이름 및 식별자
- 우선 이름
- FR-27743
- IUPAC
- (4R,5S,6S)-3-[(3S,5S)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
이름 및 동의어
4WU54TMX4JFR27743FR-27743127767-64-0RefChem:921827FR 27743(4R,5S,6S)-3-(((3S,5S)-5-((2-Fluoroethoxy)methyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-((2-fluoroethoxy)methyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, (4R,5S,6S)-UNII-4WU54TMX4JSCHEMBL9794944NLQWFXROOGWXSR-PQCBQTOFSA-N(4R,5S,6S)-3-[(2S,4S)-2-(2-fluoroethyl)oxymethylpyrrolidin-4-yl]thio-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]-hept-2-ene-2-carboxylic acid
이름 더 보기
(4R,5S,6S)-3-[(2S,4S)-2-(2-fluoroethyl)oxymethylpyrrolidin-4-yl]thio-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid(4R,5S,6S)-3-[(2S,4S)-2-(2-fluoroethyloxymethyl)pyrrolidin-4-yl]thio-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid1-AZABICYCLO(3.2.0)HEPT-2-ENE-2-CARBOXYLIC ACID, 3-((5-((2-FLUOROETHOXY)METHYL)-3-PYRROLIDINYL)THIO)-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-, (4R-(3(3S*,5S*),4.ALPHA.,5.BETA.,6.BETA.(R*)))-1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((2-fluoroethoxy)methyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-
물성
구조 계산 물성
- XLogP
- -1.7
- 극성 표면적
- 124 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 616
관련 반응
5건
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