2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase ID: 591640
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: N1(C[C@@H]([C@H](C1)N)CCO)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H20FN3O2/c17-11-1-2-15-13(5-11)16(22)6-12(19-15)8-20-7-10(3-4-21)14(18)9-20/h1-2,5-6,10,14,21H,3-4,7-9,18H2,(H,19,22)/t10-,14-/m0/s1
• InChIKey: IUDSJWUFAUCFDA-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• Synonyms: 2-{[(3R*,4S*)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.050729
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4559877
• LogD (pH = 7.4): -1.2446879
• Log P: 0.25126183
• Molar Refractivity: 81.6596 cm^3
• Polarizability: 33.02542 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.69
• LOG S: -1.01
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4