3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 581152
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H24N2O3/c1-13-9-14(2)21-19(24)18(13)20(25)22-8-7-17(11-22)10-15-3-5-16(12-23)6-4-15/h3-6,9,17,23H,7-8,10-12H2,1-2H3,(H,21,24)
• InChIKey: MPMMJKFEPDQOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.27174
• LogD (pH = 7.4): 1.2716522
• Log P: 1.2717416
• 摩尔折射率: 99.3608 cm^3
• 极化性: 37.199226 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.99
• LOG S: -2.53
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4