[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 401404
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1nc(oc1)c1ccccc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-27-19(14-28)11-17(22(27)20-9-5-6-10-21(20)24)12-25-13-18-15-29-23(26-18)16-7-3-2-4-8-16/h2-10,15,17,19,22,25,28H,11-14H2,1H3/t17-,19+,22-/m1/s1
• InChIKey: WHJHVBBVPCHUKE-ZWCUEREDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[(2-phenyl-1,3-oxazol-4-yl)methyl]amino}methyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3112477
• LogD (pH = 7.4): 1.4086363
• Log P: 2.9607303
• Molar Refractivity: 120.6258 cm^3
• Polarizability: 43.497 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -3.3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 7