1-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 837101
• Molecular Formular: C16H20ClFN2O2
• Molecular Mass: 326.7936032
• Monoisotopic Mass: 326.11973379
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(c(cc1)F)Cl)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H20ClFN2O2/c1-16(2,3)20-9-11(7-14(20)21)15(22)19-8-10-4-5-13(18)12(17)6-10/h4-6,11H,7-9H2,1-3H3,(H,19,22)
• InChIKey: UAQXJEFMMANDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-(3-chloro-4-fluorobenzyl)-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 1.95
• LOG S: -3.25
• Polar Surface Area: 49.41 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.071203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9646316
• LogD (pH = 7.4): 1.9646314
• Log P: 1.9646316
• Molar Refractivity: 83.3988 cm^3
• Polarizability: 32.05669 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4