(1R,3S,5S)-8-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 492852
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)CN)C
• Canonical SMILES: NCc1cc(nc(n1)C)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C13H20N4O/c1-8-15-9(7-14)4-13(16-8)17-10-2-3-11(17)6-12(18)5-10/h4,10-12,18H,2-3,5-7,14H2,1H3/t10-,11+,12+
• InChIKey: GGWOWTXGQCWATE-GDNZZTSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2636294
• LogD (pH = 7.4): -0.58090365
• Log P: 0.5125817
• Molar Refractivity: 70.6457 cm^3
• Polarizability: 26.860916 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: 0.6
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2