N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase ID: 715260
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1CCC1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c23-19-11-17(21-20(24)15-7-4-8-15)13-22(19)12-16-9-3-6-14-5-1-2-10-18(14)16/h1-3,5-6,9-10,15,17H,4,7-8,11-13H2,(H,21,24)
• InChIKey: MQLDRJTUOQSLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
• Synonyms: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.2172 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.715435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.37535
• LogD (pH = 7.4): 2.3753502
• Log P: 2.3753502
• Molar Refractivity: 92.5264 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -3.32