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

• ChemBase ID: 379242
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C1(C(=O)NCCCc2ncccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C15H21N3O2/c1-2-18-11-12(10-14(18)19)15(20)17-9-5-7-13-6-3-4-8-16-13/h3-4,6,8,12H,2,5,7,9-11H2,1H3,(H,17,20)
• InChIKey: BXAILOWQVDKRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.508099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13717207
• LogD (pH = 7.4): -0.09042573
• Log P: -0.08979333
• Molar Refractivity: 76.0959 cm^3
• Polarizability: 29.539585 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.16
• LOG S: -1.08
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6