1-methyl-4-{[methyl({[4-(2-methylpropyl)phenyl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase ID: 715451
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(C(=O)CC(C1)CN(Cc1ccc(CC(C)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)CC(C)C)CC1CC(=O)N(C1)C
• InChI: InChI=1S/C18H28N2O/c1-14(2)9-15-5-7-16(8-6-15)11-19(3)12-17-10-18(21)20(4)13-17/h5-8,14,17H,9-13H2,1-4H3
• InChIKey: MIJCFSUOKIXILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[methyl({[4-(2-methylpropyl)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-methyl-4-{[methyl({[4-(2-methylpropyl)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• Synonyms: 4-{[(4-isobutylbenzyl)(methyl)amino]methyl}-1-methylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6298361
• LogD (pH = 7.4): 0.70752805
• Log P: 2.736715
• Molar Refractivity: 88.5873 cm^3
• Polarizability: 34.372303 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.25
• LOG S: -4.08
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6