5-acetyl-6-methyl-2-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 696430
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1cc(C(=O)C)c([nH]c1=O)C)C
• InChI: InChI=1S/C17H25N3O3/c1-10(2)20-6-5-13(9-20)8-18-16(22)15-7-14(12(4)21)11(3)19-17(15)23/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,22)(H,19,23)
• InChIKey: ULPAHDPIHKPNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-2-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-acetyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.213866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3245409
• LogD (pH = 7.4): -1.7049404
• Log P: -0.37562445
• Molar Refractivity: 90.9446 cm^3
• Polarizability: 34.129757 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.57
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 5