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

• ChemBase ID: 475466
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)[C@H]2N(Cc3nc4c(n3C)cccc4)C[C@@H]1C2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-14-8-9-20(28-3)18(10-14)26-15-11-19(22(26)27)25(12-15)13-21-23-16-6-4-5-7-17(16)24(21)2/h4-10,15,19H,11-13H2,1-3H3/t15-,19-/m0/s1
• InChIKey: PQNCJTYBXZESDO-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2-methoxy-5-methylphenyl)-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.342703
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4121425
• LogD (pH = 7.4): 2.6151814
• Log P: 2.6184778
• Molar Refractivity: 107.06 cm^3
• Polarizability: 42.60198 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -3.79
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3