N-[3-(3-methylphenyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 404007
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1cc(ccc1)C)Cc1ncccc1
• Canonical SMILES: Cc1cccc(c1)CCCNC(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-16-6-4-7-17(12-16)8-5-11-23-21(26)18-13-20(25)24(14-18)15-19-9-2-3-10-22-19/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3,(H,23,26)
• InChIKey: OFHJEMRGUSSGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-methylphenyl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(3-methylphenyl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.604903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9811629
• LogD (pH = 7.4): 1.9986216
• Log P: 1.9988492
• Molar Refractivity: 100.9027 cm^3
• Polarizability: 39.04636 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -1.72
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7