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

• ChemBase ID: 390969
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCC(=O)NC)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: CNC(=O)CCN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-23-21(26)10-11-24-14-17-13-19(24)22(27)25(17)18-12-16(8-9-20(18)28-2)15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13-14H2,1-2H3,(H,23,26)/t17-,19-/m0/s1
• InChIKey: CCPFNKWBJDEXHF-HKUYNNGSSA-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]-N-methylpropanamide
• IUPAC Traditional name: 3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpropanamide
• Synonyms: 3-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51669604
• LogD (pH = 7.4): 1.522476
• Log P: 1.5764376
• Molar Refractivity: 106.9111 cm^3
• Polarizability: 42.839783 Å^3
• Polar Surface Area: 61.88 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: 2.01
• LOG S: -3.68
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6