(1S,4S)-5-[2-(1H-imidazol-1-yl)ethyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 411980
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCn1cncc1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCn1cncc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-29-22-8-7-18(17-5-3-2-4-6-17)13-20(22)27-19-14-21(23(27)28)26(15-19)12-11-25-10-9-24-16-25/h2-10,13,16,19,21H,11-12,14-15H2,1H3/t19-,21-/m0/s1
• InChIKey: GIEIPTMYWOBZGT-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-[2-(1H-imidazol-1-yl)ethyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-[2-(imidazol-1-yl)ethyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-[2-(1H-imidazol-1-yl)ethyl]-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.352655
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92892855
• LogD (pH = 7.4): 2.2461371
• Log P: 2.351635
• Molar Refractivity: 111.3487 cm^3
• Polarizability: 44.286293 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -4.63
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6