8-fluoro-2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 639635
• Molecular Formular: C15H17FN2O2
• Molecular Mass: 276.3060832
• Monoisotopic Mass: 276.12740601
• SMILES: c12nc(cc(c1cccc2F)O)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H17FN2O2/c16-13-5-1-4-12-14(20)7-10(17-15(12)13)8-18-6-2-3-11(18)9-19/h1,4-5,7,11,19H,2-3,6,8-9H2,(H,17,20)/t11-/m0/s1
• InChIKey: CNSFEMBXZVJAOQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.975129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34576735
• LogD (pH = 7.4): 1.6396126
• Log P: 1.7683682
• Molar Refractivity: 73.7006 cm^3
• Polarizability: 29.66346 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -2.2
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3