2-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 689846
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2([C@H](C[C@H]2O)O)CC1)C
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C)O
• InChI: InChI=1S/C16H24N2O3/c1-10-8-17-12(11(2)15(10)21)9-18-5-3-16(4-6-18)13(19)7-14(16)20/h8,13-14,19-20H,3-7,9H2,1-2H3,(H,17,21)/t13-,14+
• InChIKey: XDXQNHRBMAFCHA-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728724
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1448917
• LogD (pH = 7.4): -0.5221218
• Log P: -0.18737912
• Molar Refractivity: 82.3721 cm^3
• Polarizability: 31.512632 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.25
• LOG S: -0.11
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 2