4-amino-1-(2-phenylethyl)pyrrolidin-2-one

• ChemBase ID: 307315
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CC(C1)N)CCc1ccccc1
• Canonical SMILES: NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C12H16N2O/c13-11-8-12(15)14(9-11)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2
• InChIKey: ISJDDPOYWZLFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2-phenylethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(2-phenylethyl)pyrrolidin-2-one
• Synonyms: 4-amino-1-(2-phenylethyl)-2-pyrrolidinone; 4-amino-1-(2-phenylethyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD08690194

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.321697
• LogD (pH = 7.4): -1.1750857
• Log P: 0.63132316
• Molar Refractivity: 59.3872 cm^3
• Polarizability: 23.385403 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.75
• LOG S: -1.33
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3