3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 508877
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C)OC
• InChI: InChI=1S/C21H26N2O4/c1-13(2)18-7-6-16(20(24)22-18)21(25)23-10-9-14(12-23)17-11-15(26-3)5-8-19(17)27-4/h5-8,11,13-14H,9-10,12H2,1-4H3,(H,22,24)
• InChIKey: DIIWKVWWEZTWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• 别名: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-6-isopropyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.693705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9233115
• LogD (pH = 7.4): 1.9231186
• Log P: 1.9233142
• 摩尔折射率: 105.5839 cm^3
• 极化性: 39.784573 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5