{2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}urea

• ChemBase ID: 620095
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CNC(=O)N)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CNC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H22N4O4/c1-29-18-8-7-14(13-5-3-2-4-6-13)9-16(18)25-15-10-17(20(25)27)24(12-15)19(26)11-23-21(22)28/h2-9,15,17H,10-12H2,1H3,(H3,22,23,28)/t15-,17-/m0/s1
• InChIKey: JYMFKULVXPQAFD-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethylurea
• Synonyms: N-{2-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.336067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2327736
• LogD (pH = 7.4): 0.23277357
• Log P: 0.23277362
• Molar Refractivity: 105.1596 cm^3
• Polarizability: 41.817173 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.99