6-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 350963
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC(CN1CCCC1)O
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC(CN1CCCC1)O
• InChI: InChI=1S/C15H23N3O3/c1-2-12-7-11(8-14(20)17-12)15(21)16-9-13(19)10-18-5-3-4-6-18/h7-8,13,19H,2-6,9-10H2,1H3,(H,16,21)(H,17,20)
• InChIKey: VAPZWECCXBSRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 0.48
• LOG S: -1.75

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.942134
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.773805
• LogD (pH = 7.4): -2.146857
• Log P: -0.6126486
• Molar Refractivity: 82.6291 cm^3
• Polarizability: 31.000254 Å^3
• Polar Surface Area: 81.67 Å^2