기본 정보
- 표준 SMILES
CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1- InChIKey
ZZJYIKPMDIWRSN-HWBMXIPRSA-N- 분자식
- C25H31NO
- 평균 분자량
- 361.5 g/mol
- 단동위원소 질량
- 361.24056461
개요
LSM-20934 is an organic heteropentacyclic compound.
이름 및 식별자
- 우선 이름
- (+)-Butaclamol
- IUPAC
- (1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
- 현지명
- (+)-부타클라몰
- 영어명
- (+)-BUTACLAMOL
- 분자식
- C25H31NO
- 분자량
- 361.52
이름 및 동의어
(+)-Butaclamold-Butaclamol1H-Benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 2,3,4,4a,8,9,13b,14-octahydro-3-(1,1-dimethylethyl)-, (3S-(3-alpha,4a-alpha,13b-beta))-(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-olCHEBI:73298(1S,6S,8S)-6-tert-butyl-3-azapentacyclo(11.8.1.0^(3,8).0^(9,22).0^(16,21))docosa-9,11,13(22),16,18,20-hexaen-6-olRefChem:67295(3R,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol(3R,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol56245-67-1CHEMBL8514(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
이름 더 보기
(+)-부타클라몰[3S,(+)]-3-tert-Butyl-2,3,4,4aα,8,9,13bβ,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3α-ol[3S,(+)]-3-tert-Butyl-2,3,4,4aα,8,9,13bβ,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline-3α-ol1H-Benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, (3S,4aS,13bS)-
(-)-Butaclamol(9BS,14S,15aS)-14-(tert-butyl)-4,5,9b,12,13,14,15,15a-octahydro-10H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-14-ol(+/-)-Butaclamol hydrochlorideButaclamol, (+)-BUTACLAMOL,d-BUTACLAMOL,(+)Biomol-NT_000018BUTACLAMOL, (-)
데이터베이스 식별자
- CAS
56245-67-1- PubChem CID
- 37459
- DTXSID
DTXSID701317857- ChEBI
CHEBI:109533- UNII
- W85H7VQ3L6
- Nikkaji
- J78.104E
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 23.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 553
물리화학적 성질
- 끓는 점
- 500.3 · 500.3±38.0 °C(Predicted)
- 밀도
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 7.2 · pKa 7.2 (Uncertain)
화학 및 산업
공급사1 곳
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
추가 설명
정의ChEBI: An organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups
관련 반응
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