1-cyclopropyl-5-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}pyrrolidine-3-carboxamide

• ChemBase ID: 437552
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNc1cnccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCNc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c20-14-8-11(10-19(14)13-3-4-13)15(21)18-7-6-17-12-2-1-5-16-9-12/h1-2,5,9,11,13,17H,3-4,6-8,10H2,(H,18,21)
• InChIKey: FKYYLWWKPOZZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-5-oxo-N-[2-(pyridin-3-ylamino)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-5-oxo-N-[2-(pyridin-3-ylamino)ethyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.414814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3146461
• LogD (pH = 7.4): -1.043539
• Log P: -1.0381567
• Molar Refractivity: 79.2965 cm^3
• Polarizability: 29.971731 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.37
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6