3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 321936
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H20N2O3/c1-8-5-9(2)15-13(17)12(8)14(18)16-6-10(3)19-11(4)7-16/h5,10-11H,6-7H2,1-4H3,(H,15,17)/t10-,11+
• InChIKey: JUWYOYCTMMWVTJ-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30459616
• LogD (pH = 7.4): 0.3045087
• Log P: 0.3045981
• Molar Refractivity: 73.7484 cm^3
• Polarizability: 27.706339 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.59
• LOG S: -1.63
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 1