8-fluoro-2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase ID: 552233
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc2c(n1)c(F)ccc2)N1CCOCC1
• InChI: InChI=1S/C19H20FN3O3/c20-14-4-1-3-13-6-7-15(21-17(13)14)18(24)23-8-2-5-16(23)19(25)22-9-11-26-12-10-22/h1,3-4,6-7,16H,2,5,8-12H2/t16-/m0/s1
• InChIKey: SJNSKINLUZSGBC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 8-fluoro-2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 8-fluoro-2-{[(2S)-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]carbonyl}quinoline (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.971468
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4750912
• LogD (pH = 7.4): 1.4750913
• Log P: 1.4750913
• Molar Refractivity: 92.7565 cm^3
• Polarizability: 36.48908 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -3.36
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2