1-ethyl-4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 499786
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-3-20-12-10-15(13-18(20)22)19(23)21-11-6-9-17(21)16-8-5-4-7-14(16)2/h4-5,7-8,10,12-13,17H,3,6,9,11H2,1-2H3
• InChIKey: SBIDWMWVDBIWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3762677
• LogD (pH = 7.4): 2.3762684
• Log P: 2.3762684
• Molar Refractivity: 92.1704 cm^3
• Polarizability: 34.664486 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: 1.88
• LOG S: -3.07
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3