N-butyl-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase ID: 539224
• Molecular Formular: C23H26FN3O3
• Molecular Mass: 411.4692432
• Monoisotopic Mass: 411.19581993
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCCC)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F)C
• InChI: InChI=1S/C23H26FN3O3/c1-3-4-11-26(2)20(28)13-23(18-8-5-9-19(24)12-18)14-21(29)27(22(23)30)16-17-7-6-10-25-15-17/h5-10,12,15H,3-4,11,13-14,16H2,1-2H3
• InChIKey: DLQPXUJZOXUDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC Traditional name: N-butyl-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• Synonyms: N-butyl-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.562899
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1293688
• LogD (pH = 7.4): 2.2001452
• Log P: 2.201147
• Molar Refractivity: 110.7763 cm^3
• Polarizability: 42.560944 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.44
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6