N-cyclohexyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 521355
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C1CCCCC1)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C26H31N3O3/c1-19-8-6-7-11-22(19)26(16-23(30)28(2)21-9-4-3-5-10-21)17-24(31)29(25(26)32)18-20-12-14-27-15-13-20/h6-8,11-15,21H,3-5,9-10,16-18H2,1-2H3
• InChIKey: GJQOPQURBFEEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-cyclohexyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-cyclohexyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.55811
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9377878
• LogD (pH = 7.4): 3.0456212
• Log P: 3.047238
• Molar Refractivity: 122.7417 cm^3
• Polarizability: 47.59612 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -4.21
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6