N-(4-chloro-2-fluorophenyl)-2-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}acetamide

• ChemBase ID: 373766
• Molecular Formular: C19H25ClFN3O2
• Molecular Mass: 381.8721032
• Monoisotopic Mass: 381.16193296
• SMILES: N1(C(=O)CC(C1)CN(CC(=O)Nc1c(cc(cc1)Cl)F)C)C1CCCC1
• Canonical SMILES: CN(CC(=O)Nc1ccc(cc1F)Cl)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H25ClFN3O2/c1-23(12-18(25)22-17-7-6-14(20)9-16(17)21)10-13-8-19(26)24(11-13)15-4-2-3-5-15/h6-7,9,13,15H,2-5,8,10-12H2,1H3,(H,22,25)
• InChIKey: PSZUVGZRLULQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-2-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}acetamide
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-2-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino}acetamide
• Synonyms: N-(4-chloro-2-fluorophenyl)-2-[[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.543139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35121143
• LogD (pH = 7.4): 1.9857483
• Log P: 2.336398
• Molar Refractivity: 100.9792 cm^3
• Polarizability: 38.32861 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.48
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6