4-amino-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 502185
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: N1(C(=O)CC(C1)N)Cc1c(Cl)cccc1
• Canonical SMILES: NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C11H13ClN2O/c12-10-4-2-1-3-8(10)6-14-7-9(13)5-11(14)15/h1-4,9H,5-7,13H2
• InChIKey: UHISTAFNTIFXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-amino-1-(2-chlorobenzyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0062444
• LogD (pH = 7.4): -0.85932183
• Log P: 0.9467066
• Molar Refractivity: 59.437 cm^3
• Polarizability: 23.412104 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.86
• LOG S: -1.57
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2