(1S,4S)-2-benzyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 693417
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-15-7-8-20-22-19(14-24(20)10-15)21(26)25-13-17-9-18(25)12-23(17)11-16-5-3-2-4-6-16/h2-8,10,14,17-18H,9,11-13H2,1H3/t17-,18-/m0/s1
• InChIKey: FSTMIFSUUPPHFN-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-benzyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-benzyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-6-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68005246
• LogD (pH = 7.4): 2.257238
• Log P: 2.5363753
• Molar Refractivity: 102.3769 cm^3
• Polarizability: 38.601265 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.22
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3