(3aR,7aS)-2-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 682312
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C18H21N3O/c1-12-7-8-21-16(9-12)19-13(2)17(21)18(22)20-10-14-5-3-4-6-15(14)11-20/h3-4,7-9,14-15H,5-6,10-11H2,1-2H3/t14-,15+
• InChIKey: MENZEVOHENFMRR-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-2,7-dimethylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7507347
• LogD (pH = 7.4): 1.8205949
• Log P: 1.8215674
• Molar Refractivity: 89.319 cm^3
• Polarizability: 32.68757 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -3.81
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1