(1R,2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide

• ChemBase ID: 345249
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: c12c(nc(cc1O)CN[C@@H]1[C@H](C(=O)N)CCC1)ccc(c2)F
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H18FN3O2/c17-9-4-5-14-12(6-9)15(21)7-10(20-14)8-19-13-3-1-2-11(13)16(18)22/h4-7,11,13,19H,1-3,8H2,(H2,18,22)(H,20,21)/t11-,13+/m1/s1
• InChIKey: OCDKEFUQIKPECD-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide
• Synonyms: (1R*,2S*)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.947483
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8491227
• LogD (pH = 7.4): 0.8789865
• Log P: 1.5362691
• Molar Refractivity: 79.2237 cm^3
• Polarizability: 32.093403 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.29
• LOG S: -2.51
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4