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

• ChemBase ID: 821299
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: N1(C(=O)CCC1CCNCC)CCc1c(Cl)cccc1
• Canonical SMILES: CCNCCC1CCC(=O)N1CCc1ccccc1Cl
• InChI: InChI=1S/C16H23ClN2O/c1-2-18-11-9-14-7-8-16(20)19(14)12-10-13-5-3-4-6-15(13)17/h3-6,14,18H,2,7-12H2,1H3
• InChIKey: IHUXHIFPOFOXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8578071
• LogD (pH = 7.4): -0.39082432
• Log P: 2.373377
• Molar Refractivity: 83.3356 cm^3
• Polarizability: 32.61086 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -1.87
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5