(2S)-1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 445318
• Molecular Formular: C15H16FN3O2
• Molecular Mass: 289.3048432
• Monoisotopic Mass: 289.12265499
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H16FN3O2/c16-11-4-1-3-10-13(20)7-9(18-14(10)11)8-19-6-2-5-12(19)15(17)21/h1,3-4,7,12H,2,5-6,8H2,(H2,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: SWRXWACJCGCMOM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.95788735
• LogD (pH = 7.4): 1.2741846
• Log P: 1.2817001
• Molar Refractivity: 75.3902 cm^3
• Polarizability: 30.26138 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.966006
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.74
• LOG S: -1.94
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2