N-(1-hydroxy-2-methylpropan-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 348129
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC(CO)(C)C)CCC1=O
• Canonical SMILES: OCC(NC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C22H28N2O3/c1-21(2,15-25)23-19(26)9-11-22(12-10-20(27)24-22)14-16-7-8-17-5-3-4-6-18(17)13-16/h3-8,13,25H,9-12,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: FNDZMVUOLKFWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336655
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8339777
• LogD (pH = 7.4): 1.8339779
• Log P: 1.8339779
• Molar Refractivity: 105.2427 cm^3
• Polarizability: 42.241295 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.21
• LOG S: -2.78
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7