3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 492455
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)N1CCCC1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H22N4O3/c22-15(7-6-14-16(23)20-17(24)19-14)18-11-12-4-3-5-13(10-12)21-8-1-2-9-21/h3-5,10,14H,1-2,6-9,11H2,(H,18,22)(H2,19,20,23,24)
• InChIKey: JXVPDNBNEPEZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-[3-(1-pyrrolidinyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.32699215
• LogD (pH = 7.4): 0.41665402
• Log P: 0.42044097
• Molar Refractivity: 89.6315 cm^3
• Polarizability: 33.930717 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.42
• LOG S: -2.56
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6