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

• ChemBase ID: 775867
• Molecular Formular: C14H17FN2O
• Molecular Mass: 248.2959832
• Monoisotopic Mass: 248.13249139
• SMILES: C(=O)(c1ncccc1F)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1ncccc1F)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H17FN2O/c15-11-5-2-8-16-13(11)14(18)17-12-7-6-9-3-1-4-10(9)12/h2,5,8-10,12H,1,3-4,6-7H2,(H,17,18)/t9-,10-,12-/m0/s1
• InChIKey: QIBRKRBWMVHZIQ-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 25.232325 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.635388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.345978
• LogD (pH = 7.4): 2.345956
• Log P: 2.3459785
• Molar Refractivity: 65.9528 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 1.88
• LOG S: -2.62