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

• ChemBase ID: 823363
• Molecular Formular: C16H20FNO2
• Molecular Mass: 277.3339032
• Monoisotopic Mass: 277.14780711
• SMILES: C(=O)(c1c(F)cccc1OC)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: COc1cccc(c1C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)F
• InChI: InChI=1S/C16H20FNO2/c1-20-14-7-3-6-12(17)15(14)16(19)18-13-9-8-10-4-2-5-11(10)13/h3,6-7,10-11,13H,2,4-5,8-9H2,1H3,(H,18,19)/t10-,11-,13-/m0/s1
• InChIKey: JFZQNFCNINPHFU-GVXVVHGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.651106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0201294
• LogD (pH = 7.4): 3.0201273
• Log P: 3.0201294
• Molar Refractivity: 74.9449 cm^3
• Polarizability: 28.635277 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: 2.83
• LOG S: -3.64
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3