8-fluoro-2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 827158
• Molecular Formular: C15H15FN2O3
• Molecular Mass: 290.2896032
• Monoisotopic Mass: 290.10667057
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1[C@@H](CO)CCC1
• Canonical SMILES: OC[C@H]1CCCN1C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C15H15FN2O3/c16-11-5-1-4-10-13(20)7-12(17-14(10)11)15(21)18-6-2-3-9(18)8-19/h1,4-5,7,9,19H,2-3,6,8H2,(H,17,20)/t9-/m1/s1
• InChIKey: XWUMHGHMOGUVBS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 8-fluoro-2-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.282054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1293536
• LogD (pH = 7.4): 0.7996192
• Log P: 1.1361305
• Molar Refractivity: 77.6595 cm^3
• Polarizability: 27.967234 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -2.32
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2