기본 정보
- CAS
1285539-85-6- 표준 SMILES
CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1- InChIKey
MZEOSVPWMSEFPW-LMHHSUHVSA-N- 분자식
- C29H34F3N3O6
- 평균 분자량
- 577.6 g/mol
- 단동위원소 질량
- 577.2399703
이름 및 식별자
- 우선 이름
- N-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
- IUPAC
- N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
- 영어명
- BenzaMide, N-[2-[[(3R,4R)-1-[cis-4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]aMino]-2-oxoethyl]-3-(trifluoroMethyl)-, rel-
- 분자식
- C29H34F3N3O6
- 분자량
- 577.59
이름 및 동의어
INCB33441262238-11-81285539-85-6709018-37-1cis-INCB3344INCB3344 R-isomerN-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamideINCB3344 (stereoisomer 1)CID 10008367INCB 3344CHEMBL1289316CS-0347
이름 더 보기
N-[2-({(3R,4R)-1-[4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl}amino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
N-(2-(((3S,4S)-1-((1s,4R)-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamideN-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamideBenzamide, N-[2-[[(3R,4R)-1-[cis-4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-, rel-N-(2-(((3R,4R)-1-(trans-4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamiderel-N-[2-[[(3R,4R)-1-[cis-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamideGTPL777SCHEMBL747726orb1296202
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 915
물리화학적 성질
- 끓는 점
- 736.3 · 736.3±60.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.94 · 12.94±0.46(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
공급사7 곳
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
斯派螺（武汉）药物研发有限公司[email protected]
西安峥鎏生物科技有限公司15594552852 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
上海皓元医药股份有限公司021-58950125 · [email protected]
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