N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 383784
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-3-20-19(26)16-10-13(11-23(16)14-6-8-27-9-7-14)22-18(25)15-5-4-12(2)21-17(15)24/h4-5,13-14,16H,3,6-11H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)/t13-,16-/m0/s1
• InChIKey: PZBUHFGTEHCNRA-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.752678
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.562141
• LogD (pH = 7.4): -1.8583975
• Log P: -1.3855754
• Molar Refractivity: 103.0162 cm^3
• Polarizability: 38.947205 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.02
• LOG S: -3.27
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5