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

• ChemBase ID: 532238
• Molecular Formular: C23H31FN2O3
• Molecular Mass: 402.5022432
• Monoisotopic Mass: 402.23187108
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1cc(c(cc1)OC)COC)c1c(F)cccc1)C
• Canonical SMILES: COCc1cc(CNC[C@H]2C[C@H](N([C@H]2c2ccccc2F)C)CO)ccc1OC
• InChI: InChI=1S/C23H31FN2O3/c1-26-19(14-27)11-17(23(26)20-6-4-5-7-21(20)24)13-25-12-16-8-9-22(29-3)18(10-16)15-28-2/h4-10,17,19,23,25,27H,11-15H2,1-3H3/t17-,19+,23-/m1/s1
• InChIKey: ZPHMQMWYLJIWDZ-HFJQGTKSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1255157
• LogD (pH = 7.4): 0.046541512
• Log P: 2.6307023
• Molar Refractivity: 113.3673 cm^3
• Polarizability: 44.1288 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -2.86
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 7