N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-2-phenylpropanamide

• ChemBase ID: 775063
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CC(NC(=O)C(c2ccccc2)(C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C21H30N2O2/c1-21(2,17-11-7-4-8-12-17)20(25)22-18-13-19(24)23(15-18)14-16-9-5-3-6-10-16/h4,7-8,11-12,16,18H,3,5-6,9-10,13-15H2,1-2H3,(H,22,25)
• InChIKey: HQJFWABETAVHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-2-phenylpropanamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-2-phenylpropanamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-2-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.677939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.484659
• LogD (pH = 7.4): 3.4846592
• Log P: 3.4846592
• Molar Refractivity: 99.0058 cm^3
• Polarizability: 38.908646 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -4.3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5