4-amino-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 776799
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(=O)N(CC(C1)N)CCCc1ccccc1
• Canonical SMILES: NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-12-9-13(16)15(10-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2
• InChIKey: FUVIFJVRKBGPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 4-amino-1-(3-phenylpropyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8098505
• LogD (pH = 7.4): -0.44968516
• Log P: 1.0758919
• Molar Refractivity: 63.9882 cm^3
• Polarizability: 25.229807 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.18
• LOG S: -1.8
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4