1-(2-acetamidoacetyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 865775
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-6-3-7-17(12-15)18-8-4-9-19(13-18)24-22(28)20-10-5-11-25(20)21(27)14-23-16(2)26/h3-4,6-9,12-13,20H,5,10-11,14H2,1-2H3,(H,23,26)(H,24,28)
• InChIKey: IQSZIDNKCAOXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetamidoacetyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2-acetamidoacetyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: N-acetylglycyl-N-(3'-methyl-3-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.842423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0024662
• LogD (pH = 7.4): 2.0024648
• Log P: 2.0024662
• Molar Refractivity: 108.8884 cm^3
• Polarizability: 42.49448 Å^3
• Polar Surface Area: 78.51 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: 3.0
• LOG S: -4.25
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5