2-[2-(adamantan-1-yl)acetamido]-2-(4-fluorophenyl)acetic acid

• ChemBase ID: 629384
• Molecular Formular: C20H24FNO3
• Molecular Mass: 345.4078632
• Monoisotopic Mass: 345.17402185
• SMILES: C12(CC(=O)NC(C(=O)O)c3ccc(cc3)F)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NC(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C20H24FNO3/c21-16-3-1-15(2-4-16)18(19(24)25)22-17(23)11-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,18H,5-11H2,(H,22,23)(H,24,25)
• InChIKey: CJJSXJUHVLPDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(adamantan-1-yl)acetamido]-2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: [2-(adamantan-1-yl)acetamido](4-fluorophenyl)acetic acid
• Synonyms: [(1-adamantylacetyl)amino](4-fluorophenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9362066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7154336
• LogD (pH = 7.4): 0.09174358
• Log P: 3.2862587
• Molar Refractivity: 90.3153 cm^3
• Polarizability: 35.33505 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.06
• LOG S: -5.19
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5