N-(2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 779785
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C17H24N4O3/c1-12(2)10-21-11-14(8-15(21)22)17(24)20-7-6-19-16(23)13-4-3-5-18-9-13/h3-5,9,12,14H,6-8,10-11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: OIUDNWYTVPEUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-(2-{[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6629813
• LogD (pH = 7.4): -0.6579447
• Log P: -0.6578798
• Molar Refractivity: 89.6108 cm^3
• Polarizability: 34.2528 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.66
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7