1-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 839637
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22FN3O3/c1-3-24-13(2)7-8-17(20(24)27)19(26)22-16-10-18(25)23(12-16)11-14-5-4-6-15(21)9-14/h4-9,16H,3,10-12H2,1-2H3,(H,22,26)
• InChIKey: OAOSJZFIRYCUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.576663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9142177
• LogD (pH = 7.4): 0.91421765
• Log P: 0.9142179
• 摩尔折射率: 101.2327 cm^3
• 极化性: 37.498875 Å^3
• 极化表面积: 69.72 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: -2.5
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5