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

• ChemBase ID: 451779
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c1-11-10-13(16(21)19-12(11)2)17(22)20-9-5-7-15(20)14-6-3-4-8-18-14/h3-4,6,8,10,15H,5,7,9H2,1-2H3,(H,19,21)
• InChIKey: AXZUGIGLZSNWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.57
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 0.22

JChem

• Molar Refractivity: 85.0561 cm^3
• Polarizability: 32.00377 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.002437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8817107
• LogD (pH = 7.4): 0.895696
• Log P: 0.8959748