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

• ChemBase ID: 490661
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)C(=O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-5-2-6-16(13-15)17-7-3-8-18(14-17)24-22(28)19-9-4-12-25(19)21(27)11-10-20(23)26/h2-3,5-8,13-14,19H,4,9-12H2,1H3,(H2,23,26)(H,24,28)
• InChIKey: NOSRZHOCQFNXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carbamoylpropanoyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(3-carbamoylpropanoyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(4-amino-4-oxobutanoyl)-N-(3'-methyl-3-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1256695
• LogD (pH = 7.4): 2.125669
• Log P: 2.1256697
• Molar Refractivity: 108.8004 cm^3
• Polarizability: 42.49448 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -3.6
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6