3-[2-(adamantan-1-yl)acetamido]-N-(2-fluorophenyl)propanamide

• ChemBase ID: 718452
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: C12(CC(=O)NCCC(=O)Nc3c(F)cccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2/c22-17-3-1-2-4-18(17)24-19(25)5-6-23-20(26)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,26)(H,24,25)
• InChIKey: UOGZMMNWGHRHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(adamantan-1-yl)acetamido]-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[2-(adamantan-1-yl)acetamido]-N-(2-fluorophenyl)propanamide
• Synonyms: 3-[(1-adamantylacetyl)amino]-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.93825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0211434
• LogD (pH = 7.4): 3.021132
• Log P: 3.021144
• Molar Refractivity: 98.9341 cm^3
• Polarizability: 37.841442 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.56
• LOG S: -4.86
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6