1-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 837696
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H20N4O4/c1-20-14-7-4-12(16(20)24)8-21(9-14)17(25)11-2-5-13(6-3-11)22-10-15(23)19-18(22)26/h2-3,5-6,12,14H,4,7-10H2,1H3,(H,19,23,26)/t12-,14+/m0/s1
• InChIKey: XHFDPVNRNZJDSE-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.513041
• LogD (pH = 7.4): -0.52211976
• Log P: -0.5129238
• Molar Refractivity: 92.1369 cm^3
• Polarizability: 34.94363 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.46
• LOG S: -1.86
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2