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

• ChemBase ID: 864722
• Molecular Formular: C24H20N4O2
• Molecular Mass: 396.4412
• Monoisotopic Mass: 396.1586259
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)c1c(C#N)cccn1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1ncccc1C#N)c1ccccc1
• InChI: InChI=1S/C24H20N4O2/c1-30-22-10-9-17(16-6-3-2-4-7-16)12-20(22)28-19-13-21(24(28)29)27(15-19)23-18(14-25)8-5-11-26-23/h2-12,19,21H,13,15H2,1H3/t19-,21-/m0/s1
• InChIKey: ZJMLYDISISJGRT-FPOVZHCZSA-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]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
• Synonyms: 2-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159614
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5680356
• LogD (pH = 7.4): 3.568701
• Log P: 3.5687096
• Molar Refractivity: 113.7849 cm^3
• Polarizability: 44.4116 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.99
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4