N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclobutanecarboxamide

• ChemBase ID: 626470
• Molecular Formular: C17H21ClN2O2
• Molecular Mass: 320.81384
• Monoisotopic Mass: 320.1291556
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CCC1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c18-14-6-1-3-12(9-14)7-8-20-11-15(10-16(20)21)19-17(22)13-4-2-5-13/h1,3,6,9,13,15H,2,4-5,7-8,10-11H2,(H,19,22)
• InChIKey: JDTWIKHFGSUSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclobutanecarboxamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclobutanecarboxamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.49
• LOG S: -3.43
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 2.2785792
• LogD (pH = 7.4): 2.2785792
• Log P: 2.2785792
• Molar Refractivity: 85.636 cm^3
• Polarizability: 33.424633 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.818835
• H Acceptors: 2
• H Donor: 1