1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 543448
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: C(=O)(N1CC(CC1)O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: OC1CCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C15H15FN2O2/c1-9-6-13(15(20)18-5-4-11(19)8-18)12-3-2-10(16)7-14(12)17-9/h2-3,6-7,11,19H,4-5,8H2,1H3
• InChIKey: JIKWNONTBDGMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidin-3-ol
• Synonyms: 1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8268795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95992655
• LogD (pH = 7.4): 0.9610505
• Log P: 0.9610649
• Molar Refractivity: 72.5179 cm^3
• Polarizability: 28.459692 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.04
• LOG S: -2.54
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1