1-(2,2-diphenylethyl)-5-[2-(ethylamino)ethyl]pyrrolidin-2-one

• ChemBase ID: 430612
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1(C(=O)CCC1CCNCC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCNCCC1CCC(=O)N1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-2-23-16-15-20-13-14-22(25)24(20)17-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-21,23H,2,13-17H2,1H3
• InChIKey: NANYIQYZERWMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diphenylethyl)-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,2-diphenylethyl)-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
• Synonyms: 1-(2,2-diphenylethyl)-5-[2-(ethylamino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.036925055
• LogD (pH = 7.4): 0.5039079
• Log P: 3.2681093
• Molar Refractivity: 103.0974 cm^3
• Polarizability: 40.389233 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.44
• LOG S: -3.21
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6