N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 757918
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H20FN3O/c1-10-4-2-7-14-20-15(16(18)21(10)14)17(22)19-13-9-8-11-5-3-6-12(11)13/h2,4,7,11-13H,3,5-6,8-9H2,1H3,(H,19,22)/t11-,12-,13-/m0/s1
• InChIKey: WTYGBRRJDKEBCU-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-fluoro-5-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.438198
• LogD (pH = 7.4): 2.43826
• Log P: 2.43828
• Molar Refractivity: 83.0923 cm^3
• Polarizability: 30.853075 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: 3.22
• LOG S: -4.15
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 2