3-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 816852
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N2O3/c1-24-14-20(22(27)19-7-2-3-8-21(19)24)23(28)25-10-9-17(13-25)11-16-5-4-6-18(12-16)15-26/h2-8,12,14,17,26H,9-11,13,15H2,1H3
• InChIKey: FRDJTLYBHLARRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methylquinolin-4-one
• 别名: 3-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-1-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5953038
• LogD (pH = 7.4): 2.595308
• Log P: 2.595308
• 摩尔折射率: 110.4679 cm^3
• 极化性: 41.48679 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4