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

• ChemBase ID: 360891
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: n1c(N2CCC3([C@@H](C[C@@H]3OC)O)CC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C14H22N4O3/c1-20-10-7-9(19)14(10)3-5-18(6-4-14)11-8-12(21-2)17-13(15)16-11/h8-10,19H,3-7H2,1-2H3,(H2,15,16,17)/t9-,10+/m1/s1
• InChIKey: LESMHKZHEWTKRH-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672694
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7587444
• LogD (pH = 7.4): 0.44492167
• Log P: 0.5658687
• Molar Refractivity: 80.5906 cm^3
• Polarizability: 29.82484 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -1.93
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3