3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 402994
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: c1(C(=O)N2CC(c3c(Cl)cccc3)CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2O2/c1-11-9-15(17(22)20-12(11)2)18(23)21-8-7-13(10-21)14-5-3-4-6-16(14)19/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,22)
• InChIKey: FAHJFTYIIHEZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.00262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.198566
• LogD (pH = 7.4): 2.1984713
• Log P: 2.1985674
• Molar Refractivity: 92.7487 cm^3
• Polarizability: 34.774765 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.61
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2