1-cyclohexanecarbonyl-N-[2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 701738
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCc2ccc(cc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCCc1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O2/c1-16-9-11-17(12-10-16)13-14-22-20(24)19-8-5-15-23(19)21(25)18-6-3-2-4-7-18/h9-12,18-19H,2-8,13-15H2,1H3,(H,22,24)
• InChIKey: FPZNKTDIXNIGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-[2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-[2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-[2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5695915
• LogD (pH = 7.4): 3.5695922
• Log P: 3.5695922
• Molar Refractivity: 99.9601 cm^3
• Polarizability: 38.832764 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.67
• LOG S: -4.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5