N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 468469
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccc(N(C)C)cc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H26N4O2/c1-24(2)19-7-5-16(6-8-19)9-11-23-21(27)18-12-20(26)25(15-18)14-17-4-3-10-22-13-17/h3-8,10,13,18H,9,11-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: QPWCDYCLHSWXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8940109
• LogD (pH = 7.4): 1.0649896
• Log P: 1.0674311
• Molar Refractivity: 106.2113 cm^3
• Polarizability: 40.26193 Å^3
• Polar Surface Area: 65.54 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: 0.67
• LOG S: -1.14
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7