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

• ChemBase ID: 501034
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n(nc3)C)C)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cnn(c1C)C)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-16-19(13-25-26(16)2)14-27-15-20-12-22(27)24(29)28(20)21-11-18(9-10-23(21)30-3)17-7-5-4-6-8-17/h4-11,13,20,22H,12,14-15H2,1-3H3/t20-,22-/m0/s1
• InChIKey: IFOQJGCQUXENMW-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.344643
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2115724
• LogD (pH = 7.4): 2.7813017
• Log P: 2.7966025
• Molar Refractivity: 128.0739 cm^3
• Polarizability: 46.0406 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.97
• LOG S: -3.99
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4