N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 782060
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C20H24FN3O2/c1-13-11-14(2)23-20(26)18(13)19(25)22-12-17(24-9-5-6-10-24)15-7-3-4-8-16(15)21/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SHYZPIMCNKGBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.035025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3329175
• LogD (pH = 7.4): 1.3628933
• Log P: 1.8176565
• Molar Refractivity: 100.9989 cm^3
• Polarizability: 37.772667 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.6
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5