1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 553010
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)Cn1ccccc1=O
• InChI: InChI=1S/C18H20N2O2/c1-14-7-2-3-8-15(14)16-9-6-12-20(16)18(22)13-19-11-5-4-10-17(19)21/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3
• InChIKey: TVUMGWFDJBHSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 1-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.214754
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0623899
• LogD (pH = 7.4): 2.0623899
• Log P: 2.0623899
• Molar Refractivity: 87.5072 cm^3
• Polarizability: 32.822098 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.01
• LOG S: -3.08
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3