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

• ChemBase ID: 410257
• Molecular Formular: C16H23FN2O
• Molecular Mass: 278.3650232
• Monoisotopic Mass: 278.17944159
• SMILES: N1(C(=O)CC(C1)NCC(C)(C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCC(C)(C)C
• InChI: InChI=1S/C16H23FN2O/c1-16(2,3)11-18-14-8-15(20)19(10-14)9-12-5-4-6-13(17)7-12/h4-7,14,18H,8-11H2,1-3H3
• InChIKey: WNZFJDAKURZHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62682086
• LogD (pH = 7.4): 0.49790734
• Log P: 2.5402484
• Molar Refractivity: 77.7655 cm^3
• Polarizability: 30.397373 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: 3.56
• LOG S: -2.24
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5