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

• ChemBase ID: 549933
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H24N4O2/c1-20(6-7-22)9-13-10-21(11-14(13)12-23)17-8-18-15-4-2-3-5-16(15)19-17/h2-5,8,13-14,22-23H,6-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: RQTQXOKMLHJQSN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8819356
• LogD (pH = 7.4): -1.3356177
• Log P: 0.3657236
• Molar Refractivity: 90.3556 cm^3
• Polarizability: 35.80055 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: 0.13
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6