N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 738420
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H18FN3O/c17-15-14(19-13-6-1-2-9-20(13)15)16(21)18-12-8-7-10-4-3-5-11(10)12/h1-2,6,9-12H,3-5,7-8H2,(H,18,21)/t10-,11-,12-/m0/s1
• InChIKey: LCKDIVNNJIWCEH-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-fluoro-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.238645
• LogD (pH = 7.4): 2.2386987
• Log P: 2.2387187
• Molar Refractivity: 77.9426 cm^3
• Polarizability: 29.094557 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -3.65
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 2