(2R,3R,6R)-3-(4-fluorophenyl)-5-{imidazo[1,2-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 451935
• Molecular Formular: C23H23FN4O
• Molecular Mass: 390.4533232
• Monoisotopic Mass: 390.1855896
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)F)N2CCC3CC2)n2c(nc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C23H23FN4O/c24-17-6-4-15(5-7-17)18-14-28(21-16-8-11-26(12-9-16)22(18)21)23(29)19-13-25-20-3-1-2-10-27(19)20/h1-7,10,13,16,18,21-22H,8-9,11-12,14H2/t18-,21+,22+/m0/s1
• InChIKey: VMGJANBFZXELOV-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-{imidazo[1,2-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-{imidazo[1,2-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.39641038
• LogD (pH = 7.4): 1.4064009
• Log P: 2.0572233
• Molar Refractivity: 109.9504 cm^3
• Polarizability: 41.29087 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -4.47
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2