1-{4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 831018
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H19N3O5/c1-16(24)6-7-18(8-12(16)20)14(22)10-2-4-11(5-3-10)19-9-13(21)17-15(19)23/h2-5,12,20,24H,6-9H2,1H3,(H,17,21,23)/t12-,16-/m0/s1
• InChIKey: FJJNUODQHXTHKY-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3623691
• LogD (pH = 7.4): -1.3714483
• Log P: -1.362252
• Molar Refractivity: 84.0518 cm^3
• Polarizability: 32.052208 Å^3
• Polar Surface Area: 110.18 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: -1.8
• LOG S: -1.4
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 2