(S)-1'-(tert-butyl)-3-chloro-5,7-dihydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one
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기본 정보
- CAS
1455358-14-1- 표준 SMILES
CC(C)(C)N1C(=O)[C@]2(Cc3cc(Cl)cnc3C2)c2cccnc21- InChIKey
RREAVDHSYGDVEE-SFHVURJKSA-N- 분자식
- C18H18ClN3O
- 평균 분자량
- 327.81 g/mol
이름 및 식별자
- 우선 이름
- (S)-1'-(tert-butyl)-3-chloro-5,7-dihydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one
- 영어명
- (S)-1'-(tert-butyl)-3-chloro-5,7-dihydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one
- 분자식
- C18H18ClN3O
- 분자량
- 327.81
이름 및 동의어
Atogepant Impurity 31Intermediate Impurity 35Intermediate of UbrogepantUbrogepant Intermediate 1.3(6S)-1'-tert-butyl-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one(S)-1'-(tert-butyl)-3-chloro-5,7-dihydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one(2'R,3S)-1-(tert-butyl)-7'-chloro-4'H-spiro[pyrrolo[2,3-b]pyridine-3,3'-[1,2]oxathiino[5,6-b]pyridin]-2(1H)-one 2'-oxide32(3'S)-3-Chloro-1'-(1,1-di-MethylEthyl)-5,7-dihydrospiro[6H-cyclopentan[B]Pyridine-6,3'-[3H]pyrrolo[2,3-B]Pyridine]-2'(1'H)-oneSpiro[6H-cyclopenta[b]pyridine-6,3'-[3H]pyrrolo[2,3-b]pyridin]-2'(1'H)-one, 3-chloro-1'-(1,1-dimethylethyl)-5,7-dihydro-, (3'S)-
데이터베이스 식별자
- CAS
1455358-14-1- PubChem CID
- 89821832
- UNII
- FB772VDP7A
- EC Number
- 881-148-0
물성
물리화학적 성질
- 끓는 점
- 504.7 · 504.7±50.0 °C(Predicted)
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.08 · 3.08±0.20(Predicted)
- InChI
- InChI=1S/C18H18ClN3O/c1-17(2,3)22-15-13(5-4-6-20-15)18(16(22)23)8-11-7-12(19)10-21-14(11)9-18/h4-7,10H,8-9H2,1-3H3/t18-/m0/s1
- InChIKey
- RREAVDHSYGDVEE-SFHVURJKSA-N
- SMILES
- C12C[C@@]3(C(=O)N(C(C)(C)C)C4=NC=CC=C43)CC1=CC(Cl)=CN=2
관련 반응
4건
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