(1R,3S)-7-(4-aminopyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 455497
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: n1c(N2CCC3([C@@H](C[C@@H]3OC)O)CC2)nccc1N
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1nccc(n1)N)O
• InChI: InChI=1S/C13H20N4O2/c1-19-10-8-9(18)13(10)3-6-17(7-4-13)12-15-5-2-11(14)16-12/h2,5,9-10,18H,3-4,6-8H2,1H3,(H2,14,15,16)/t9-,10+/m1/s1
• InChIKey: CPOOKFWEWXNQFG-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(4-aminopyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(4-aminopyrimidin-2-yl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(4-amino-2-pyrimidinyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1354886
• LogD (pH = 7.4): -0.059440088
• Log P: 0.12908238
• Molar Refractivity: 73.8139 cm^3
• Polarizability: 27.278154 Å^3
• Polar Surface Area: 84.5 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: 0.93
• LOG S: -1.92
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2