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

• ChemBase ID: 484513
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C17H26N4O/c1-11-19-16(12-4-6-18-7-5-12)10-17(20-11)21-13-2-3-14(21)9-15(22)8-13/h10,12-15,18,22H,2-9H2,1H3/t13-,14+,15+
• InChIKey: VLAQLEFFJAWBSE-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9913694
• LogD (pH = 7.4): -1.0589112
• Log P: 1.4383044
• Molar Refractivity: 87.7176 cm^3
• Polarizability: 33.41846 Å^3
• Polar Surface Area: 61.28 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: 0.57
• LOG S: -0.88
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2