8-fluoro-2-({[(3R)-pyrrolidin-3-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 649672
• Molecular Formular: C14H16FN3O
• Molecular Mass: 261.2947432
• Monoisotopic Mass: 261.12774037
• SMILES: c12c(c(cc(n1)CN[C@@H]1CCNC1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CN[C@H]1CNCC1)cc2O
• InChI: InChI=1S/C14H16FN3O/c15-12-3-1-2-11-13(19)6-10(18-14(11)12)8-17-9-4-5-16-7-9/h1-3,6,9,16-17H,4-5,7-8H2,(H,18,19)/t9-/m1/s1
• InChIKey: IHZRASAVACYLFV-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[(3R)-pyrrolidin-3-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[(3R)-pyrrolidin-3-ylamino]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(3R)-pyrrolidin-3-ylamino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.815037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.148866
• LogD (pH = 7.4): -1.4717728
• Log P: 0.5307148
• Molar Refractivity: 70.1934 cm^3
• Polarizability: 28.727402 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.42
• LOG S: -1.31
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 3