4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 697279
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc(=O)[nH]c(c1)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C13H18N2O4/c1-8-5-9(6-11(17)14-8)12(18)15-4-3-13(2,19)10(16)7-15/h5-6,10,16,19H,3-4,7H2,1-2H3,(H,14,17)/t10-,13+/m0/s1
• InChIKey: BFHPLYCVAAXLPE-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 4-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.965515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7972631
• LogD (pH = 7.4): -1.7973651
• Log P: -1.7972604
• Molar Refractivity: 70.9388 cm^3
• Polarizability: 26.462606 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.5
• LOG S: -1.17
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 1