4-tert-butyl-6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 670582
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C15H23N3O4/c1-14(2,3)10-7-9(16-13(21)17-10)12(20)18-6-5-15(4,22)11(19)8-18/h7,11,19,22H,5-6,8H2,1-4H3,(H,16,17,21)/t11-,15+/m0/s1
• InChIKey: GFMJPUZAMBVKKR-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-tert-butyl-6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-2-one
• Synonyms: 4-tert-butyl-6-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.558301
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.41475508
• LogD (pH = 7.4): -0.44015437
• Log P: -0.41441733
• Molar Refractivity: 81.6382 cm^3
• Polarizability: 31.11798 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.73
• LOG S: -1.29
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 2