1-[2-(dimethylamino)ethyl]-N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 625453
• Molecular Formular: C18H24FN5O2
• Molecular Mass: 361.4138632
• Monoisotopic Mass: 361.19140325
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H24FN5O2/c1-23(2)7-8-24-11-12(9-17(24)25)18(26)20-6-5-16-21-14-4-3-13(19)10-15(14)22-16/h3-4,10,12H,5-9,11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: YLQFVHHDYQEYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.405208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1995847
• LogD (pH = 7.4): -1.1824528
• Log P: -0.07829086
• Molar Refractivity: 95.7444 cm^3
• Polarizability: 37.78635 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -3.25
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7