1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cyclopentane-1-carboxylic acid

• ChemBase ID: 787031
• Molecular Formular: C18H22FNO3
• Molecular Mass: 319.3705832
• Monoisotopic Mass: 319.15837179
• SMILES: C1(C(C1)(C)C)(C(=O)NC1(C(=O)O)CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C18H22FNO3/c1-16(2)11-18(16,12-5-7-13(19)8-6-12)14(21)20-17(15(22)23)9-3-4-10-17/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: QQOWWDJHKWFGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropaneamido]cyclopentane-1-carboxylic acid
• Synonyms: 1-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9406471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8870564
• LogD (pH = 7.4): 0.26148254
• Log P: 3.4536028
• Molar Refractivity: 83.1355 cm^3
• Polarizability: 32.388565 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.82
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4