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

• ChemBase ID: 559296
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: N1(Cc2c(nccc2)N)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccnc1N)C
• InChI: InChI=1S/C15H26N4O2/c1-18(5-6-20)7-13-9-19(10-14(13)11-21)8-12-3-2-4-17-15(12)16/h2-4,13-14,20-21H,5-11H2,1H3,(H2,16,17)/t13-,14-/m1/s1
• InChIKey: MPDKHFHCLWHHLP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196151
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.0523686
• LogD (pH = 7.4): -3.3945677
• Log P: -1.1733544
• Molar Refractivity: 85.6208 cm^3
• Polarizability: 32.54634 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.11
• LOG S: 0.53
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7