2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-8-fluoroquinolin-4-ol

• ChemBase ID: 339438
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: c12c(c(cc(n1)CN[C@H]1C[C@H](N)CC1)O)cccc2F
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H18FN3O/c16-13-3-1-2-12-14(20)7-11(19-15(12)13)8-18-10-5-4-9(17)6-10/h1-3,7,9-10,18H,4-6,8,17H2,(H,19,20)/t9-,10-/m1/s1
• InChIKey: YLGSTNDDQKDHER-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-8-fluoroquinolin-4-ol
• Synonyms: 2-({[(1R*,3R*)-3-aminocyclopentyl]amino}methyl)-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.833142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4814906
• LogD (pH = 7.4): -1.4450573
• Log P: 0.8088017
• Molar Refractivity: 74.599 cm^3
• Polarizability: 30.57 Å^3
• Polar Surface Area: 71.17 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: 1.66
• LOG S: -1.62
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3