3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 753509
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC2([C@@H](C[C@@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1c(C)cc(n(c1=O)C)C)O
• InChI: InChI=1S/C17H24N2O4/c1-10-8-11(2)18(3)15(22)14(10)16(23)19-6-4-17(5-7-19)12(20)9-13(17)21/h8,12-13,20-21H,4-7,9H2,1-3H3/t12-,13+
• InChIKey: AHDIGKXEBUZGEG-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,4,6-trimethylpyridin-2-one
• Synonyms: 3-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2025173
• LogD (pH = 7.4): -1.2025166
• Log P: -1.2025164
• Molar Refractivity: 87.6849 cm^3
• Polarizability: 33.070793 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.66
• LOG S: -2.28
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 1