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

• ChemBase ID: 525361
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)C(C)C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C15H23N3O/c1-9(2)14-8-15(17-10(3)16-14)18-11-4-5-12(18)7-13(19)6-11/h8-9,11-13,19H,4-7H2,1-3H3/t11-,12+,13+
• InChIKey: JCNXSRGABYMYFL-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4722406
• LogD (pH = 7.4): 2.540759
• Log P: 2.6077063
• Molar Refractivity: 76.4874 cm^3
• Polarizability: 28.936687 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.76
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2