(3aR,7aS)-N-(5-fluoropyridin-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 624208
• Molecular Formular: C14H16FN3O
• Molecular Mass: 261.2947432
• Monoisotopic Mass: 261.12774037
• SMILES: N1(C(=O)Nc2cc(F)cnc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Fc1cncc(c1)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H16FN3O/c15-12-5-13(7-16-6-12)17-14(19)18-8-10-3-1-2-4-11(10)9-18/h1-2,5-7,10-11H,3-4,8-9H2,(H,17,19)/t10-,11+
• InChIKey: MBVWRNXLFVQEPN-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-(5-fluoropyridin-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-(5-fluoropyridin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-(5-fluoropyridin-3-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.784568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4489343
• LogD (pH = 7.4): 1.449007
• Log P: 1.4490252
• Molar Refractivity: 72.4512 cm^3
• Polarizability: 26.329609 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.03
• LOG S: -2.84
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1