기본 정보
- 표준 SMILES
O=C(OCc1ccccc1)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1- InChIKey
MWARYVUQVJIHTP-YXWIYCFASA-N- 분자식
- C40H52N2O3
- 평균 분자량
- 608.9 g/mol
이름 및 식별자
- 우선 이름
- Cyclohexyl-{(S)-3-[4-hydroxy-4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid benzyl ester
- IUPAC
- benzyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate
이름 및 동의어
CHEMBL101333MWARYVUQVJIHTP-YXWIYCFASA-NBDBM50119334(R)-2-Cyclohexyl-{(3S,4S)-3-[4-hydroxy-4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid benzyl ester2-(R)-(3-(S)-((4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl)methyl)-4-(S)-phenylpyrrolidin-1-yl)-2-(cyclohexyl)acetic acid, benzyl esterbenzyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]acetateCyclohexyl-{(S)-3-[4-hydroxy-4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid benzyl ester
데이터베이스 식별자
- PubChem CID
- 501044
- ChEMBL
CHEMBL101333- Nikkaji
- J1.804.698I
물성
구조 계산 물성
- XLogP
- 8.3
- 극성 표면적
- 53 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 863
관련 반응
2건
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