1-tert-butyl-5-oxo-N-[3-(pyridin-4-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase ID: 369704
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ccncc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1ccncc1
• InChI: InChI=1S/C17H25N3O2/c1-17(2,3)20-12-14(11-15(20)21)16(22)19-8-4-5-13-6-9-18-10-7-13/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,19,22)
• InChIKey: MZGPPFXPZQQPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-oxo-N-[3-(pyridin-4-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-5-oxo-N-[3-(pyridin-4-yl)propyl]pyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-5-oxo-N-[3-(4-pyridinyl)propyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.616688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6167421
• LogD (pH = 7.4): 0.73169905
• Log P: 0.7334424
• Molar Refractivity: 85.5767 cm^3
• Polarizability: 33.216614 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: 0.53
• LOG S: -0.57
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6