6-ethyl-3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 592291
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C22H28N2O3/c1-4-20-15(2)11-19(21(26)23(20)3)22(27)24-10-9-18(13-24)12-16-5-7-17(14-25)8-6-16/h5-8,11,18,25H,4,9-10,12-14H2,1-3H3
• InChIKey: WFMJCSCESWMZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0179393
• LogD (pH = 7.4): 2.01794
• Log P: 2.01794
• 摩尔折射率: 108.7815 cm^3
• 极化性: 40.881447 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5