(2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-methyl-2-phenylacetamide hydrochloride

• ChemBase编号: 313223
• 分子式: C29H32ClF3N2O3
• 平均质量: 549.0241896
• 单一同位素质量: 548.20535523
• SMILES: c1cc(ccc1)[C@H](C(=O)NC)N1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC.Cl
• Canonical SMILES: CNC(=O)[C@H](N1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1.Cl
• InChI: InChI=1S/C29H31F3N2O3.ClH/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32;/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35);1H/t24-,27+;/m0./s1
• InChIKey: BYGBTDRDPBJUBB-LHIMUUITSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-methyl-2-phenylacetamide hydrochloride
• IUPAC传统名: almorexant hydrochloride
• 别名: Almorexant HCl

登记号

• CAS号: 913358-93-7

理论计算性质

• Acid pKa: 15.250732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.134412
• LogD (pH = 7.4): 5.6412334
• Log P: 5.865653
• 摩尔折射率: 137.6106 cm^3
• 极化性: 52.074375 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: OX Receptor