[(2S,4R,5R)-5-(2-fluorophenyl)-4-({[(6-fluoroquinolin-2-yl)methyl]amino}methyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 637318
• Molecular Formular: C23H25F2N3O
• Molecular Mass: 397.4609064
• Monoisotopic Mass: 397.19656888
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1nc2c(cc(cc2)F)cc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C23H25F2N3O/c1-28-19(14-29)11-16(23(28)20-4-2-3-5-21(20)25)12-26-13-18-8-6-15-10-17(24)7-9-22(15)27-18/h2-10,16,19,23,26,29H,11-14H2,1H3/t16-,19+,23-/m1/s1
• InChIKey: ZERYRGCDACTPRK-BVZALQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(2-fluorophenyl)-4-({[(6-fluoroquinolin-2-yl)methyl]amino}methyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(2-fluorophenyl)-4-({[(6-fluoroquinolin-2-yl)methyl]amino}methyl)-1-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-4-({[(6-fluoro-2-quinolinyl)methyl]amino}methyl)-1-methyl-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2214514
• LogD (pH = 7.4): 1.4317912
• Log P: 3.2944252
• Molar Refractivity: 108.9525 cm^3
• Polarizability: 43.50267 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -3.5
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6