N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,6-difluoro-3-methoxybenzamide

• ChemBase ID: 784264
• Molecular Formular: C16H19F2NO2
• Molecular Mass: 295.3243664
• Monoisotopic Mass: 295.13838529
• SMILES: C(=O)(c1c(c(ccc1F)OC)F)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)F
• InChI: InChI=1S/C16H19F2NO2/c1-21-13-8-6-11(17)14(15(13)18)16(20)19-12-7-5-9-3-2-4-10(9)12/h6,8-10,12H,2-5,7H2,1H3,(H,19,20)/t9-,10-,12-/m0/s1
• InChIKey: PVWXCLZAFOFZTD-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,6-difluoro-3-methoxybenzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2,6-difluoro-3-methoxybenzamide
• Synonyms: 2,6-difluoro-3-methoxy-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.529453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.162831
• LogD (pH = 7.4): 3.1628027
• Log P: 3.1628313
• Molar Refractivity: 75.1613 cm^3
• Polarizability: 28.375341 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.32
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3