N-(6-hydroxy-6-methylheptan-2-yl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 383433
• Molecular Formular: C23H36N2O3
• Molecular Mass: 388.54354
• Monoisotopic Mass: 388.27259302
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NC(CCCC(O)(C)C)C)CCC1=O
• Canonical SMILES: CC(NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C)CCCC(O)(C)C
• InChI: InChI=1S/C23H36N2O3/c1-17-7-9-19(10-8-17)16-23(15-12-21(27)25-23)14-11-20(26)24-18(2)6-5-13-22(3,4)28/h7-10,18,28H,5-6,11-16H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: BGCUKHGUWTZRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-hydroxy-6-methylheptan-2-yl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(6-hydroxy-6-methylheptan-2-yl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(5-hydroxy-1,5-dimethylhexyl)-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565973
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7963884
• LogD (pH = 7.4): 2.7963886
• Log P: 2.7963886
• Molar Refractivity: 112.3635 cm^3
• Polarizability: 43.86339 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.3
• LOG S: -3.61
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 10