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

• ChemBase编号: 427924
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C19H20FN3O3/c1-11-6-16(18(25)21-12(11)2)19(26)22-15-8-17(24)23(10-15)9-13-4-3-5-14(20)7-13/h3-7,15H,8-10H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: AWTMCVJNUKWKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5770938
• LogD (pH = 7.4): 0.576999
• Log P: 0.57709515
• 摩尔折射率: 95.8694 cm^3
• 极化性: 35.667324 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.97
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4