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

• ChemBase ID: 785902
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c[nH]c(=O)cc2)C1)C(=O)COCCC
• Canonical SMILES: CCCOCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H26N4O5/c1-3-7-27-11-16(24)22-10-13(8-14(22)18(26)19-4-2)21-17(25)12-5-6-15(23)20-9-12/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3,(H,19,26)(H,20,23)(H,21,25)/t13-,14-/m0/s1
• InChIKey: UTAORIXWSXSMFW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588007
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7689241
• LogD (pH = 7.4): -1.7691697
• Log P: -1.7689202
• Molar Refractivity: 98.6437 cm^3
• Polarizability: 37.577187 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.58
• LOG S: -1.92
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 8