4-amino-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one

• ChemBase ID: 356621
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(C(=O)CC(C1)N)CCc1cc(Cl)ccc1
• Canonical SMILES: NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C12H15ClN2O/c13-10-3-1-2-9(6-10)4-5-15-8-11(14)7-12(15)16/h1-3,6,11H,4-5,7-8,14H2
• InChIKey: ULWJUCOTGJFUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
• Synonyms: 4-amino-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7176523
• LogD (pH = 7.4): -0.5710409
• Log P: 1.2353678
• Molar Refractivity: 64.192 cm^3
• Polarizability: 25.247763 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: 1.35
• LOG S: -2.1
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3