SB-236057
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기본 정보
- CAS
180083-49-2- 표준 SMILES
CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3- InChIKey
WXAKEEQOWUHGCI-UHFFFAOYSA-N- 분자식
- C33H34N4O3
- 평균 분자량
- 534.6 g/mol
- 단동위원소 질량
- 534.26309095
개요
structure in first source
이름 및 식별자
- 우선 이름
- SB-236057
- IUPAC
- (1'-ethylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)-[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]methanone
- 영어명
- Methanone, (1'-ethyl-2,5,6,7-tetrahydrospiro[3H-furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-yl]-
- 분자식
- C33H34N4O3
- 분자량
- 534.65
이름 및 동의어
SB236057SB-2360576W25PBE4MDSB 236057(1'-Ethyl-6,7-dihydro-5H-spiro(furo(2,3-f)indole-3,4'-piperidin)-5-yl)(2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl)methanoneDTXSID0047321(1'-ethyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl]methanone1'-ethyl-7-((4-(2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)phenyl)carbonyl)-2,5,6,7-tetrahydrospiro(furo(2,3-f)indole-1,4'-piperidine)1'-ethyl-7-({4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}carbonyl)-2,5,6,7-tetrahydrospiro[furo[2,3-f]indole-1,4'-piperidine]RefChem:931360DTXCID8027321180083-49-2
이름 더 보기
(1'-ethylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)-[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]methanoneMethanone, (1'-ethyl-2,5,6,7-tetrahydrospiro[3H-furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-yl]-WXAKEEQOWUHGCI-UHFFFAOYSA-NMethanone, (1'-ethyl-2,5,6,7-tetrahydrospiro(3H-furo(2,3-f)indole-3,4'-piperidin)-5-yl)(2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)(1,1'-biphenyl)-4-yl)-Spiro(2H-furo(2,3-f)indole-3(5H),4'-piperidine), 1'-ethyl-6,7-dihydro-5-((2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)(1,1'-biphenyl)-4-yl)carbonyl)-Spiro[2H-furo[2,3-f]indole-3(5H),4'-piperidine], 1'-ethyl-6,7-dihydro-5-[[2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-yl]carbonyl]-UNII-6W25PBE4MDGTPL3231
데이터베이스 식별자
- CAS
180083-49-2- PubChem CID
- 5311426
- DTXSID
DTXSID0047321- ChEMBL
CHEMBL1628625- UNII
- 6W25PBE4MD
- Nikkaji
- J1.130.601B
물성
구조 계산 물성보충 중
- XLogP
- 5.6
- 극성 표면적
- 71.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 900
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section229.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5047320]
물리화학적 성질
- 끓는 점
- 731.7 · 731.7±70.0 °C(Predicted)
- 밀도
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.93 · 9.93±0.20(Predicted)
관련 반응
2건
화합물 노트
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