5-oxo-1-(propan-2-yl)-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 359453
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cnccc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCc1cccnc1
• InChI: InChI=1S/C15H21N3O2/c1-11(2)18-10-13(8-14(18)19)15(20)17-7-5-12-4-3-6-16-9-12/h3-4,6,9,11,13H,5,7-8,10H2,1-2H3,(H,17,20)
• InChIKey: VGFBGJRWZNDNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(propan-2-yl)-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-5-oxo-N-[2-(pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 1-isopropyl-5-oxo-N-[2-(3-pyridinyl)ethyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.48986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08259454
• LogD (pH = 7.4): 0.0069915475
• Log P: 0.008297067
• Molar Refractivity: 76.3375 cm^3
• Polarizability: 29.538963 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.27
• LOG S: -0.99
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5