1-(4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoyloxy)ethyl morpholine-4-carboxylate
기본 정보
- 표준 SMILES
COc1cc(C(=O)OC(C)OC(=O)N2CCOCC2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F- InChIKey
HSPLQOYQAJREPF-WZIYDBIHSA-N- 분자식
- C38H40Cl2F2N4O7
- 평균 분자량
- 773.6 g/mol
- 단동위원소 질량
- 772.2242113
이름 및 식별자
- 우선 이름
- 1-(4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoyloxy)ethyl morpholine-4-carboxylate
- IUPAC
- 1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl morpholine-4-carboxylate
이름 및 동의어
CHEMBL3703324SCHEMBL15254546HSPLQOYQAJREPF-WZIYDBIHSA-NBDBM152949US8993614, 101-(4-((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoyloxy)ethyl morpholine-4-carboxylate
데이터베이스 식별자
- PubChem CID
- 71738876
- ChEMBL
CHEMBL3703324
물성
구조 계산 물성
- XLogP
- 7
- 극성 표면적
- 139 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 53
- 형식 전하
- 0
- 복잡도
- 1,340
관련 반응
1건
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