N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 605605
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(=O)n(c1)C)CC
• InChI: InChI=1S/C17H26N4O3/c1-5-21(6-2)17(24)14-9-13(11-19(14)3)18-16(23)12-7-8-15(22)20(4)10-12/h7-8,10,13-14H,5-6,9,11H2,1-4H3,(H,18,23)/t13-,14+/m1/s1
• InChIKey: OXQHTJMLKJGURP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5039108
• LogD (pH = 7.4): -1.0738155
• Log P: -0.8968633
• Molar Refractivity: 93.1885 cm^3
• Polarizability: 35.276993 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.24
• LOG S: -1.89
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5