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

• ChemBase ID: 720573
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(nccc2)O)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H26N4O4/c1-4-15(23)22-11-12(10-14(22)18(26)21(5-2)6-3)20-17(25)13-8-7-9-19-16(13)24/h7-9,12,14H,4-6,10-11H2,1-3H3,(H,19,24)(H,20,25)/t12-,14+/m1/s1
• InChIKey: POINHYIZCBUAOW-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• Synonyms: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-propionylpyrrolidin-3-yl}-2-hydroxynicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70899177
• LogD (pH = 7.4): 0.7080257
• Log P: 0.70902354
• Molar Refractivity: 96.5971 cm^3
• Polarizability: 36.733143 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.18
• LOG S: -3.0
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 6