2-hydroxy-3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 522711
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2c(CNC(=O)C(C(C)C)O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)18(24)20(25)22-12-16-8-5-10-21-19(16)23-11-9-15-6-3-4-7-17(15)13-23/h3-8,10,14,18,24H,9,11-13H2,1-2H3,(H,22,25)
• InChIKey: YIKWQIBDBVPDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-hydroxy-3-methylbutanamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-hydroxy-3-methylbutanamide

理论计算性质

Provided by Chembridge

• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 99.6743 cm^3
• 极化性: 37.74983 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.920955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1438591
• LogD (pH = 7.4): 2.7843213
• Log P: 2.806063