5-[2-(benzylamino)ethyl]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 702511
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1(C(=O)CCC1CCNCc1ccccc1)CCCc1ccccc1
• Canonical SMILES: O=C1CCC(N1CCCc1ccccc1)CCNCc1ccccc1
• InChI: InChI=1S/C22H28N2O/c25-22-14-13-21(15-16-23-18-20-10-5-2-6-11-20)24(22)17-7-12-19-8-3-1-4-9-19/h1-6,8-11,21,23H,7,12-18H2
• InChIKey: JYOCLVZIYRJYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzylamino)ethyl]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[2-(benzylamino)ethyl]-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 5-[2-(benzylamino)ethyl]-1-(3-phenylpropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38602987
• LogD (pH = 7.4): 1.3364307
• Log P: 3.5815663
• Molar Refractivity: 102.9958 cm^3
• Polarizability: 40.38974 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.09
• LOG S: -3.56
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 9