3-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 756268
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-12-14(2)21(3)19(23)18(13)20(24)22-11-7-9-16(22)15-8-5-6-10-17(15)25-4/h5-6,8,10,12,16H,7,9,11H2,1-4H3
• InChIKey: FKJCQYNBYJXKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9459903
• LogD (pH = 7.4): 1.9459909
• Log P: 1.9459909
• 摩尔折射率: 99.02 cm^3
• 极化性: 37.25888 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3