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

• ChemBase ID: 360491
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2O)C1)CC#CCC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H24N4O3/c1-3-5-6-10-22-12-13(11-14(22)17(24)19-4-2)21-18(25)16-15(23)8-7-9-20-16/h7-9,13-14,23H,3-4,10-12H2,1-2H3,(H,19,24)(H,21,25)/t13-,14-/m0/s1
• InChIKey: OCLQDASWBYIUGS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}-3-hydroxypyridine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.56083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9788395
• LogD (pH = 7.4): 1.2542855
• Log P: 1.3568066
• Molar Refractivity: 95.0502 cm^3
• Polarizability: 35.912792 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.51
• LOG S: -3.0
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7