1-{5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-amido}cyclopentane-1-carboxylic acid

• ChemBase ID: 755544
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)CC(C(=O)NC2(C(=O)O)CCCC2)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CC(CC1=O)C(=O)NC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C20H26N2O4/c1-13(2)14-5-7-16(8-6-14)22-12-15(11-17(22)23)18(24)21-20(19(25)26)9-3-4-10-20/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: JOQRFHZTEGGVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-amido}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[1-(4-isopropylphenyl)-5-oxopyrrolidine-3-amido]cyclopentane-1-carboxylic acid
• Synonyms: 1-({[1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.638265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5448165
• LogD (pH = 7.4): -0.9260505
• Log P: 2.4032521
• Molar Refractivity: 96.4654 cm^3
• Polarizability: 37.517498 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.44
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5