3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 439510
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H24N2O4/c1-12-10-13(2)21-19(23)17(12)20(24)22-9-8-14(11-22)15-6-5-7-16(25-3)18(15)26-4/h5-7,10,14H,8-9,11H2,1-4H3,(H,21,23)
• InChIKey: YSPJEKRGBNUFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2791787
• LogD (pH = 7.4): 1.2790909
• Log P: 1.2791802
• 摩尔折射率: 100.8703 cm^3
• 极化性: 37.948612 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4