rel-N-メチル-N-[(5R*)-7α*-(1-ピロリジニル)-1-オキサスピロ[4.5]デカン-8β*-イル]ベンゼンアセトアミド
U-69593
基本情報
- CAS
96744-75-1- 標準SMILES
CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1- InChIKey
PGZRDDYTKFZSFR-ONTIZHBOSA-N- 分子式
- C22H32N2O2
- 平均分子量
- 356.5 g/mol
- 単同位体質量
- 356.24637827
概要
U69593 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a diuretic, a kappa-opioid receptor agonist and an anti-inflammatory agent. It is an organic heterobicyclic compound, a monocarboxylic acid amide, an oxaspiro compound and a N-alkylpyrrolidine.
名称と識別子
- 優先名称
- U-69593
- IUPAC
- N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
- 現地名
- rel-N-メチル-N-[(5R*)-7α*-(1-ピロリジニル)-1-オキサスピロ[4.5]デカン-8β*-イル]ベンゼンアセトアミド
- 英語名
- U-69593
- 分子式
- C22H32N2O2
- 分子量
- 356.5
名称と別名
U-69593U69593U 69593U 69,593J5S4K6TKTGN-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamiden-methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamideBenzeneacetamide, N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-, (5alpha,7alpha,8beta)-(-)-CHEBI:73357U-69,593Benzeneacetamide, N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide, N-methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-
名称をさらに表示
rel-N-メチル-N-[(5R*)-7α*-(1-ピロリジニル)-1-オキサスピロ[4.5]デカン-8β*-イル]ベンゼンアセトアミドU-69593【U103】U-69593 SELECTIVE K OPIOID AGU-69593, kappa1-opioid receptor agonistN-Methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]benzeneacetamide(5A,7A,8B)-(-)-N-METHYL-(7-(1-PYRROLIDINYL)-1-OXASPIRO (4.5)DEC-8- YL)BENZENEACETAMIDE)U69593, (+)-(5α,7α,8β)-N-Methyl-N-[7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-benzeneacetamide
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 32.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 485
物理化学的性質
- 融点
- 120 · 120-123℃
- 沸点
- 518.7 · 518.7±50.0 °C(Predicted)
- 比重(密度)
- 1.13 · 1.13
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 2 O: · H2O: 14 mg/mL
- 外見
- 個体
- 酸解離定数(Pka)
- 9.15 · 9.15±0.20(Predicted)
- 色
- 白い
- 水溶解度
- 45 % · 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 10mg/mL0.1 M HCl: >40mg/mLethanol: >40mg/mL0.1 M NaOH: insolubleH2O: insoluble
- InChI
- 1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
- InChIKey
- PGZRDDYTKFZSFR-ONTIZHBOSA-N
- SMILES
- CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccccc4
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- wgk
- 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Compounds capable of relieving pain without the loss of CONSCIOUSNESS.
Agents that promote the excretion of urine through their effects on kidney function.
応用分野
使用U-69593 is a selective κ-opioid receptor agonist. A safe opioid analgesic.
補足説明
定義ChEBI: U69593 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a kappa-opioid receptor agonist, an anti-inflammatory agent and a diuretic. It is an oxaspiro compound, a N-alkylpyrrolidine, an organic heterobicyclic compound and a monocarboxylic acid amide.
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…