기본 정보
- CAS
161011-07-0- 표준 SMILES
COc1ccc(C(C)(C)O)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1- InChIKey
FBOIFJGFNUAMIT-KYJUHHDHSA-N- 분자식
- C31H38N2O2
- 평균 분자량
- 470.6 g/mol
- 단동위원소 질량
- 470.29332846
이름 및 식별자
- 우선 이름
- Ezlopitant metabolite M16
- IUPAC
- 2-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propan-2-ol
이름 및 동의어
Ezlopitant metabolite M16BQC3MQI0HRCJ-12764CJ 12764CJ-12,764161011-07-0UNII-BQC3MQI0HRSCHEMBL6554878FBOIFJGFNUAMIT-KYJUHHDHSA-N(2S,3S)-N-[5-(1-hydroxy-1-methylethyl)-2-methoxyphenyl]methyl-2-diphenylmethyl-1-azabicyclo[2.2.2]octan-3-amine3-((((2S,3S)-2-(DIPHENYLMETHYL)-1-AZABICYCLO(2.2.2)OCT-3-YL)AMINO)METHYL)-4-METHOXY-.ALPHA.,.ALPHA.-DIMETHYLBENZENEMETHANOL3-((((2S,3S)-2-(Diphenylmethyl)-1-azabicyclo(2.2.2)oct-3-yl)amino)methyl)-4-methoxy-alpha,alpha-dimethylbenzenemethanol
이름 더 보기
BENZENEMETHANOL, 3-((((2S,3S)-2-(DIPHENYLMETHYL)-1-AZABICYCLO(2.2.2)OCT-3-YL)AMINO)METHYL)-4-METHOXY-.ALPHA.,.ALPHA.-DIMETHYL-Benzenemethanol, 3-((((2S,3S)-2-(diphenylmethyl)-1-azabicyclo(2.2.2)oct-3-yl)amino)methyl)-4-methoxy-alpha,alpha-dimethyl-BENZENEMETHANOL, 3-(((2-(DIPHENYLMETHYL)-1-AZABICYCLO(2.2.2)OCT-3-YL)AMINO)METHYL)-4-METHOXY-.ALPHA.,.ALPHA.-DIMETHYL-, (2S-CIS)-Benzenemethanol, 3-(((2-(diphenylmethyl)-1-azabicyclo(2.2.2)oct-3-yl)amino)methyl)-4-methoxy-alpha,alpha-dimethyl-, (2S-cis)-
데이터베이스 식별자
- CAS
161011-07-0- PubChem CID
- 10073453
- UNII
- BQC3MQI0HR
- Nikkaji
- J1.389.901K
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 44.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 630
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