N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase ID: 602903
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2O)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H26N4O4/c1-2-19-17(24)14-10-12(11-22(14)13-5-8-26-9-6-13)21-18(25)16-15(23)4-3-7-20-16/h3-4,7,12-14,23H,2,5-6,8-11H2,1H3,(H,19,24)(H,21,25)/t12-,14-/m0/s1
• InChIKey: FXUMCPGPMXUTBV-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9140587
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7823626
• LogD (pH = 7.4): -0.5627625
• Log P: -0.6437547
• Molar Refractivity: 95.8437 cm^3
• Polarizability: 37.005455 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.72
• LOG S: -3.31
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5