(1R,3S)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 550977
• Molecular Formular: C15H22FN3O4
• Molecular Mass: 327.3512832
• Monoisotopic Mass: 327.15943442
• SMILES: n1c(N2CCC3([C@@H](C[C@@H]3OCCO)O)CC2)ncc(c1OC)F
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)c1ncc(c(n1)OC)F)O
• InChI: InChI=1S/C15H22FN3O4/c1-22-13-10(16)9-17-14(18-13)19-4-2-15(3-5-19)11(21)8-12(15)23-7-6-20/h9,11-12,20-21H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: QTGVERSLWHLRIP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(5-fluoro-4-methoxy-2-pyrimidinyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.25213516
• LogD (pH = 7.4): 0.25292686
• Log P: 0.252937
• Molar Refractivity: 82.0854 cm^3
• Polarizability: 30.928436 Å^3
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.38
• LOG S: -2.77
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 5