기본 정보
- CAS
727667-67-6- 표준 SMILES
COC(=O)c1c(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)sc2c1CCCCCC2- InChIKey
JJLGCHHYOKHUNF-UHFFFAOYSA-N- 분자식
- C30H33FN4O5S2
- 평균 분자량
- 612.7 g/mol
- 단동위원소 질량
- 612.18764068
이름 및 식별자
- 우선 이름
- 1-Cyclopropyl-6-fluoro-7-(4-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamothioyl}piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
- IUPAC
- 1-cyclopropyl-6-fluoro-7-[4-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
- 영어명
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-7-[4-[[[4,5,6,7,8,9-hexahydro-3-(Methoxycarbonyl)cycloocta[b]thien-2-yl]aMino]thioxoMethyl]-1-piperazinyl]-1,4-dihydro-4-oxo-
- 분자식
- C30H33FN4O5S2
- 분자량
- 612.74
이름 및 동의어
AKOS0242894091-cyclopropyl-6-fluoro-7-(4-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamothioyl}piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid1-Cyclopropyl-6-fluoro-7-[4-[[[4,5,6,7,8,9-hexahydro-3-(methoxycarbonyl)cycloocta[b]thien-2-yl]amino]thioxomethyl]-1-piperazinyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-7-[4-[[[4,5,6,7,8,9-hexahydro-3-(Methoxycarbonyl)cycloocta[b]thien-2-yl]aMino]thioxoMethyl]-1-piperazinyl]-1,4-dihydro-4-oxo-1-Cyclopropyl-6-fluoro-7-[4-[[[4,5,6,7,8,9-hexahydro-3-(methoxycarbonyl)cycloocta[b]thiophen-2-yl]amino]thioxomethyl]piperazin-1-yl]-1,4-dihydro-4-oxo-quinolin-3-carboxylic acid
데이터베이스 식별자
- CAS
727667-67-6- PubChem CID
- 5295349
물성
구조 계산 물성
- XLogP
- 6.7
- 극성 표면적
- 163 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 1,110
물리화학적 성질
- 끓는 점
- 813.4 · 813.4±75.0 °C(Predicted)
- 밀도
- 1.466 · 1.466±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.44 · 6.44±0.41(Predicted)
화학 및 산업
공급사1 곳
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
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