N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase ID: 420782
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncccc2O)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H26N4O5/c1-4-21(5-2)18(26)13-9-12(10-22(13)15(24)11-27-3)20-17(25)16-14(23)7-6-8-19-16/h6-8,12-13,23H,4-5,9-11H2,1-3H3,(H,20,25)/t12-,13+/m1/s1
• InChIKey: GUBBQMSPYJSIFY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• Synonyms: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.538463
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37816235
• LogD (pH = 7.4): -0.60459703
• Log P: -0.37424105
• Molar Refractivity: 97.7381 cm^3
• Polarizability: 37.46971 Å^3
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.36
• LOG S: -2.27
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 7