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

• ChemBase编号: 816596
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H24N2O3/c1-2-18-10-17(11-19(24)21-18)20(25)22-8-7-16(12-22)9-14-3-5-15(13-23)6-4-14/h3-6,10-11,16,23H,2,7-9,12-13H2,1H3,(H,21,24)
• InChIKey: WWEYZKOWXVRADE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3987107
• LogD (pH = 7.4): 1.398602
• Log P: 1.3987136
• 摩尔折射率: 99.5277 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.48
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5