3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 654810
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C16H24N2O4/c1-5-16(22)6-7-18(9-12(16)19)15(21)13-10(2)8-11(3)17(4)14(13)20/h8,12,19,22H,5-7,9H2,1-4H3/t12-,16-/m1/s1
• InChIKey: PWRUTWJWFVTAKN-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• Synonyms: 3-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6555123
• LogD (pH = 7.4): -0.6555119
• Log P: -0.6555115
• Molar Refractivity: 84.7166 cm^3
• Polarizability: 31.95482 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: -0.03
• LOG S: -2.73
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2