1-ethyl-4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 838667
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C20H24N2O3/c1-2-21-9-7-18(12-19(21)24)20(25)22-8-6-16(13-22)10-15-4-3-5-17(11-15)14-23/h3-5,7,9,11-12,16,23H,2,6,8,10,13-14H2,1H3
• InChIKey: RGWXALDQRMKWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)pyridin-2-one
• Synonyms: 1-ethyl-4-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2546015
• LogD (pH = 7.4): 1.2546024
• Log P: 1.2546024
• Molar Refractivity: 98.8299 cm^3
• Polarizability: 37.199226 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.27
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5