2-({[(3R,4R)-4-(hydroxymethyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 782294
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCO)C)onc1c1ccccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H24N4O3/c1-20(7-8-22)9-14-10-21(11-15(14)12-23)17-18-16(19-24-17)13-5-3-2-4-6-13/h2-6,14-15,22-23H,7-12H2,1H3/t14-,15-/m1/s1
• InChIKey: FEHOONKEWKGRNL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1956215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8646342
• LogD (pH = 7.4): -0.24872686
• Log P: 1.4544194
• Molar Refractivity: 104.1502 cm^3
• Polarizability: 35.468525 Å^3
• Polar Surface Area: 85.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -0.68
• Polar Surface Area: 85.86 Å^2
• Rotatable Bonds: 7