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

• ChemBase ID: 614732
• Molecular Formular: C16H17ClFN3O
• Molecular Mass: 321.7770832
• Monoisotopic Mass: 321.10441808
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H17ClFN3O/c17-10-5-7-13-20-14(15(18)21(13)8-10)16(22)19-12-6-4-9-2-1-3-11(9)12/h5,7-9,11-12H,1-4,6H2,(H,19,22)/t9-,11-,12-/m0/s1
• InChIKey: FYIQBULJRGDQFC-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.842694
• LogD (pH = 7.4): 2.8427432
• Log P: 2.8427634
• Molar Refractivity: 82.7474 cm^3
• Polarizability: 31.027763 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: 3.41
• LOG S: -4.46
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 2