(3S,4R)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 779937
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: c1(c2cc(no2)C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c(n(nc1)C)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C15H20N4O4/c1-9-10(7-16-18(9)3)12-6-11(17-23-12)14(21)19-5-4-15(2,22)13(20)8-19/h6-7,13,20,22H,4-5,8H2,1-3H3/t13-,15+/m0/s1
• InChIKey: WDEKMBXXIKOFRX-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87546426
• LogD (pH = 7.4): -0.8753781
• Log P: -0.8753766
• Molar Refractivity: 94.5262 cm^3
• Polarizability: 32.07847 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.8
• LOG S: -1.31
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 2