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

• ChemBase ID: 657677
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: N1(c2cc(ncn2)OC)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: COc1ncnc(c1)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C12H17N3O2/c1-17-12-6-11(13-7-14-12)15-8-2-3-9(15)5-10(16)4-8/h6-10,16H,2-5H2,1H3/t8-,9+,10+
• InChIKey: RLNTVXADIIXWRQ-MYJAWHEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9705046
• LogD (pH = 7.4): 1.031576
• Log P: 1.0324143
• Molar Refractivity: 64.8468 cm^3
• Polarizability: 24.275581 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -1.74
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2