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

• ChemBase ID: 576634
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)c1cc(=O)n(cc1)CC)CC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H22N2O4/c1-2-17-6-3-11(9-14(17)21)15(22)18-7-4-16(5-8-18)12(19)10-13(16)20/h3,6,9,12-13,19-20H,2,4-5,7-8,10H2,1H3/t12-,13+
• InChIKey: LMXGZTRYMIQGQO-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4433328
• LogD (pH = 7.4): -1.4433317
• Log P: -1.4433317
• Molar Refractivity: 82.2573 cm^3
• Polarizability: 31.23856 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.31
• LOG S: -1.63
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2