4-amino-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 671105
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: N1(C(=O)CC(C1)N)Cc1cc(F)ccc1
• Canonical SMILES: NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C11H13FN2O/c12-9-3-1-2-8(4-9)6-14-7-10(13)5-11(14)15/h1-4,10H,5-7,13H2
• InChIKey: FXNRGZICGMTZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-amino-1-(3-fluorobenzyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4675872
• LogD (pH = 7.4): -1.3206648
• Log P: 0.48536387
• Molar Refractivity: 54.8486 cm^3
• Polarizability: 21.212355 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: 0.31
• LOG S: -2.29
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2