N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(4-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 728953
• Molecular Formular: C17H22FNO
• Molecular Mass: 275.3610832
• Monoisotopic Mass: 275.16854255
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)Cc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Cc1ccc(cc1C)F)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H22FNO/c1-11-9-14(18)7-5-13(11)10-17(20)19-16-8-6-12-3-2-4-15(12)16/h5,7,9,12,15-16H,2-4,6,8,10H2,1H3,(H,19,20)/t12-,15-,16-/m0/s1
• InChIKey: IETHWXNJLHATIU-RCBQFDQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(4-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(4-fluoro-2-methylphenyl)acetamide
• Synonyms: 2-(4-fluoro-2-methylphenyl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0590315
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6713874
• LogD (pH = 7.4): 3.6713874
• Log P: 3.6713874
• Molar Refractivity: 77.5743 cm^3
• Polarizability: 29.90826 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.53
• LOG S: -4.22
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3