5-[2-(benzylamino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one

• ChemBase ID: 777611
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: N1(C2Cc3c(C2)cccc3)C(=O)CCC1CCNCc1ccccc1
• Canonical SMILES: O=C1CCC(N1C1Cc2c(C1)cccc2)CCNCc1ccccc1
• InChI: InChI=1S/C22H26N2O/c25-22-11-10-20(12-13-23-16-17-6-2-1-3-7-17)24(22)21-14-18-8-4-5-9-19(18)15-21/h1-9,20-21,23H,10-16H2
• InChIKey: OBDDFGNLAHNGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzylamino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[2-(benzylamino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
• Synonyms: 5-[2-(benzylamino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.46
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 3.51

JChem

• Molar Refractivity: 101.3746 cm^3
• Polarizability: 39.64747 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.041117683
• LogD (pH = 7.4): 0.9915253
• Log P: 3.236653