N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3,5-difluoropyridine-2-carboxamide

• ChemBase ID: 426289
• Molecular Formular: C14H16F2N2O
• Molecular Mass: 266.2864464
• Monoisotopic Mass: 266.12306958
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H16F2N2O/c15-9-6-11(16)13(17-7-9)14(19)18-12-5-4-8-2-1-3-10(8)12/h6-8,10,12H,1-5H2,(H,18,19)/t8-,10-,12-/m0/s1
• InChIKey: DFCJYRNLYCJKCT-PEXQALLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3,5-difluoropyridine-2-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3,5-difluoropyridine-2-carboxamide
• Synonyms: 3,5-difluoro-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4886806
• LogD (pH = 7.4): 2.4886794
• Log P: 2.4886806
• Molar Refractivity: 66.1692 cm^3
• Polarizability: 24.986902 Å^3
• Polar Surface Area: 41.99 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: 2.63
• LOG S: -3.39
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2