1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 572495
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1(C(=O)Cc2n3c(nc2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(12-21-13-24-22-8-4-5-11-26(21)22)27-16-19-9-10-20(27)17-25(15-19)14-18-6-2-1-3-7-18/h1-8,11,13,19-20H,9-10,12,14-17H2/t19-,20+/m0/s1
• InChIKey: VMSLLSIWFVWQQJ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 3-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4995602
• LogD (pH = 7.4): 0.81439984
• Log P: 2.0993872
• Molar Refractivity: 111.2212 cm^3
• Polarizability: 42.57679 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.28
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4