N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase ID: 775575
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n12c(nc(c1)CCC(=O)N[C@@H]1[C@@H]3[C@H](CC1)CCC3)cccc2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H23N3O/c22-18(20-16-9-7-13-4-3-5-15(13)16)10-8-14-12-21-11-2-1-6-17(21)19-14/h1-2,6,11-13,15-16H,3-5,7-10H2,(H,20,22)/t13-,15-,16-/m0/s1
• InChIKey: SPMPEKSQBVCUOK-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• Synonyms: 3-imidazo[1,2-a]pyridin-2-yl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.675856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3806734
• LogD (pH = 7.4): 2.0926802
• Log P: 2.1200523
• Molar Refractivity: 86.3723 cm^3
• Polarizability: 33.291054 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -3.66
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 4