2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

• ChemBase ID: 420524
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CCC)c1ccccc1)Cc1ccncc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C26H31N3O4/c1-2-14-28(19-22-9-6-15-33-22)23(30)16-26(21-7-4-3-5-8-21)17-24(31)29(25(26)32)18-20-10-12-27-13-11-20/h3-5,7-8,10-13,22H,2,6,9,14-19H2,1H3
• InChIKey: KWFAEQDXKPIZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• IUPAC Traditional name: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• Synonyms: 2-[2,5-dioxo-3-phenyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.566656
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9230151
• LogD (pH = 7.4): 2.0308485
• Log P: 2.0324655
• Molar Refractivity: 124.2136 cm^3
• Polarizability: 48.372765 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -3.97
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 7