(1R,3S)-7-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 437347
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: n1c(N2CCC3([C@H](C[C@H]3O)O)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCC2(CC1)[C@H](O)C[C@@H]2O)C
• InChI: InChI=1S/C15H24N4O3/c1-9(2)22-13-8-12(17-14(16)18-13)19-5-3-15(4-6-19)10(20)7-11(15)21/h8-11,20-21H,3-7H2,1-2H3,(H2,16,17,18)/t10-,11+
• InChIKey: AUMRQPCKRRZKIV-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-(2-amino-6-isopropoxypyrimidin-4-yl)-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(2-amino-6-isopropoxy-4-pyrimidinyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.377016
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.58136415
• LogD (pH = 7.4): 0.58945304
• Log P: 0.69612515
• Molar Refractivity: 85.0068 cm^3
• Polarizability: 31.58576 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.06
• LOG S: -2.35
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 3