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

• ChemBase ID: 548067
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N[C@H]1C[C@H](N(C(=O)COCC)C1)C(=O)NCC
• Canonical SMILES: CCOCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H26N4O5/c1-4-19-17(25)14-9-12(10-22(14)15(23)11-27-5-2)20-16(24)13-7-6-8-21(3)18(13)26/h6-8,12,14H,4-5,9-11H2,1-3H3,(H,19,25)(H,20,24)/t12-,14-/m0/s1
• InChIKey: XDJSMNCLBHVYHI-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-(2-ethoxyacetyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-(2-ethoxyacetyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2-oxopyridine-3-carboxamide
• Synonyms: N-{(3S,5S)-1-(ethoxyacetyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9155777
• LogD (pH = 7.4): -1.9155774
• Log P: -1.9155773
• Molar Refractivity: 99.0915 cm^3
• Polarizability: 37.577187 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.76
• LOG S: -1.77
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 7