3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanamide

• ChemBase ID: 857781
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCC(=O)N)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-27-19-8-7-15(14-5-3-2-4-6-14)11-17(19)24-16-12-18(21(24)26)23(13-16)10-9-20(22)25/h2-8,11,16,18H,9-10,12-13H2,1H3,(H2,22,25)/t16-,18-/m0/s1
• InChIKey: CBSSOQCKGSIVHT-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanamide
• IUPAC Traditional name: 3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanamide
• Synonyms: 3-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.757257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33438152
• LogD (pH = 7.4): 1.3038944
• Log P: 1.3527615
• Molar Refractivity: 102.0144 cm^3
• Polarizability: 40.996067 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -3.02
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6