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

• ChemBase编号: 838667
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C20H24N2O3/c1-2-21-9-7-18(12-19(21)24)20(25)22-8-6-16(13-22)10-15-4-3-5-17(11-15)14-23/h3-5,7,9,11-12,16,23H,2,6,8,10,13-14H2,1H3
• InChIKey: RGWXALDQRMKWFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2546015
• LogD (pH = 7.4): 1.2546024
• Log P: 1.2546024
• 摩尔折射率: 98.8299 cm^3
• 极化性: 37.199226 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.69
• LOG S: -2.27
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5