基本情報
- CAS
37815-44-4- 標準SMILES
CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1NC- InChIKey
PDJZPNKVLDWEKI-ZBFHGGJFSA-N- 分子式
- C16H21NO2
- 平均分子量
- 259.34 g/mol
- 単同位体質量
- 259.15722891
概要
(1S,2R)-nortilidine is a ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. Dextilidine is a prodrug for (1S,2R)-nortilidine, being metabolised to it by the liver. It has a role as an opioid analgesic and a drug metabolite. It is an enantiomer of a (1R,2S)-nortilidine.
名称と識別子
- 優先名称
- 3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+)-
- IUPAC
- ethyl (1S,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
- 英語名
- (+)-Nortilidine
- 分子式
- C16H21NO2
- 分子量
- 259.34
名称と別名
(+)-Nortilidine37815-44-4Ethyl trans-(+)-2-(methylamino)-1-phenyl-3-cyclohexene-1-carboxylateDTXSID101912563-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+)-RefChem:1067656DTXCID20113747(1S,2R)-nortilidineethyl (1S,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate(+)-3R-N-Monomethylamino-4c-phenyl-4t-ethoxycarbonylcyclohexene-1(1S,2R)-(+)-nortilidineorb2814849
名称をさらに表示
3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+)- (9CI)
CHEMBL1614654SCHEMBL16815211CHEBI:77839T202863Q12746349Ethyl (1S,6R)-6-(methylamino)-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate
データベース識別子
- CAS
37815-44-4、38677-94-0- PubChem CID
- 216866
- DTXSID
DTXSID10191256
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 38.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 334
化学と産業
補足説明
定義ChEBI: A ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. Dextilidine is a prodrug for (1S,2R)-nortilidine, being etabolised to it by the liver.
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