기본 정보
- CAS
189198-30-9- 표준 SMILES
CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21- InChIKey
TXIIZHHIOHVWJD-UHFFFAOYSA-N- 분자식
- C25H40N2O3
- 평균 분자량
- 416.6 g/mol
- 단동위원소 질량
- 416.30389314
개요
Pactimibe has been used in trials studying the treatment of Atherosclerosis and Coronary Heart Disease.
이름 및 식별자
- 우선 이름
- Pactimibe
- IUPAC
- 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-5-yl]acetic acid
- 영어명
- 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindo l-5-yl]acetic acid
- 분자식
- C25H40N2O3
- 분자량
- 416.6
이름 및 동의어
Pactimibe189198-30-9pactimibaD874R9PZ9T(7-(2,2-Dimethylpropanamido)-4,6-dimethyl-1-octylindolin-5-yl)acetic acidDTXSID80172315pactimibum[7-(2,2-Dimethylpropanamido)-4,6-dimethyl-1-octylindolin-5-yl]acetic acidRefChem:169502DTXCID10948062-(7-(2,2-dimethylpropanamido)-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl)acetic acidUNII-D874R9PZ9T
이름 더 보기
PactiMib2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindo l-5-yl]acetic acid7-[(2,2-Dimethyl-1-oxopropyl)amino]-2,3-dihydro-4,6-dimethyl-1-octyl-1H-indole-5-acetic acid
Pactimibe [INN:BAN]CHEMBL4788582-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-5-yl]acetic acid1H-Indole-5-acetic acid, 7-[(2,2-dimethyl-1-oxopropyl)amino]-2,3-dihydro-4,6-dimethyl-1-octyl-1H-Indole-5-acetic acid, 7-((2,2-dimethyl-1-oxopropyl)amino)-2,3-dihydro-4,6-dimethyl-1-octyl-Pactimibe free base(7-(2,2-dimethylpropanamido)-4,6-dimethyl-1-octylindolin-5-yl)acetic acid hemisulfate189198-30-9 (free base)
데이터베이스 식별자
- CAS
189198-30-9- PubChem CID
- 3081927
- DTXSID
DTXSID80172315- ChEMBL
CHEMBL478858- UNII
- D874R9PZ9T
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 69.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 571
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 끓는 점
- 604.4 · 604.4±55.0 °C(Predicted)
- 밀도
- 1.071 · 1.071
- 저장 조건
- 4 °C, · 4°C, away from moisture
- 용해도
- 200 mg/mL · DMSO: 200 mg/mL (480.08 mM)
- 산도 계수 (pKa)
- 4 · 4.00±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
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7건
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