3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 393968
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1cnc2n(c1=O)cccc2O)O
• InChI: InChI=1S/C17H19N3O5/c21-11-2-1-5-20-14(11)18-9-10(16(20)25)15(24)19-6-3-17(4-7-19)12(22)8-13(17)23/h1-2,5,9,12-13,21-23H,3-4,6-8H2/t12-,13+
• InChIKey: SHXCPQIWJVKLGF-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.541053
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5972861
• LogD (pH = 7.4): -1.6003729
• Log P: -1.5972465
• Molar Refractivity: 89.5383 cm^3
• Polarizability: 33.521206 Å^3
• Polar Surface Area: 113.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.65
• LOG S: -1.62
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 1