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

• ChemBase ID: 557500
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1oc(cc1)CC)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc(o1)CC
• InChI: InChI=1S/C20H27FN2O2/c1-3-16-8-9-17(25-16)12-22-11-14-10-15(13-24)23(2)20(14)18-6-4-5-7-19(18)21/h4-9,14-15,20,22,24H,3,10-13H2,1-2H3/t14-,15+,20-/m1/s1
• InChIKey: KYRGHOIRLUYJLS-QEEYODRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7424691
• LogD (pH = 7.4): 0.9656772
• Log P: 2.6949272
• Molar Refractivity: 97.4016 cm^3
• Polarizability: 37.71453 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -2.68
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 6