1-[(4-fluorophenyl)methyl]-4-{[(2E)-2-methylbut-2-en-1-yl]amino}pyrrolidin-2-one

• ChemBase ID: 404908
• Molecular Formular: C16H21FN2O
• Molecular Mass: 276.3491432
• Monoisotopic Mass: 276.16379152
• SMILES: N1(C(=O)CC(C1)NC/C(=C/C)/C)Cc1ccc(F)cc1
• Canonical SMILES: C/C=C(/CNC1CN(C(=O)C1)Cc1ccc(cc1)F)\C
• InChI: InChI=1S/C16H21FN2O/c1-3-12(2)9-18-15-8-16(20)19(11-15)10-13-4-6-14(17)7-5-13/h3-7,15,18H,8-11H2,1-2H3/b12-3+
• InChIKey: NPMZJGFYKFBDLC-KGVSQERTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-{[(2E)-2-methylbut-2-en-1-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-{[(2E)-2-methylbut-2-en-1-yl]amino}pyrrolidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-4-{[(2E)-2-methyl-2-buten-1-yl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6629295
• LogD (pH = 7.4): 0.92161506
• Log P: 2.2791903
• Molar Refractivity: 78.7414 cm^3
• Polarizability: 30.154669 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.41
• LOG S: -2.38
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5