(1R,3S)-3-methoxy-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 746933
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C15H24N4O2/c1-10-8-13(16-2)18-14(17-10)19-6-4-15(5-7-19)11(20)9-12(15)21-3/h8,11-12,20H,4-7,9H2,1-3H3,(H,16,17,18)/t11-,12+/m1/s1
• InChIKey: SGYNBJQIHFOMIQ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.18
• LOG S: -3.19
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 83.8988 cm^3
• Polarizability: 30.870253 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.6818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2203368
• LogD (pH = 7.4): 0.03203823
• Log P: 0.5621566