3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(2-phenylpropyl)propanamide

• ChemBase ID: 336386
• Molecular Formular: C27H30N2O2
• Molecular Mass: 414.5393
• Monoisotopic Mass: 414.23072821
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCC(c2ccccc2)C)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCC(c1ccccc1)C
• InChI: InChI=1S/C27H30N2O2/c1-20(22-7-3-2-4-8-22)19-28-25(30)13-15-27(16-14-26(31)29-27)18-21-11-12-23-9-5-6-10-24(23)17-21/h2-12,17,20H,13-16,18-19H2,1H3,(H,28,30)(H,29,31)
• InChIKey: DABTXOWXAYYZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(2-phenylpropyl)propanamide
• IUPAC Traditional name: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(2-phenylpropyl)propanamide
• Synonyms: 3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-(2-phenylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.521322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.205035
• LogD (pH = 7.4): 4.205035
• Log P: 4.205035
• Molar Refractivity: 123.7326 cm^3
• Polarizability: 49.42971 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.32
• LOG S: -4.57
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8