N-benzyl-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide

• ChemBase ID: 320709
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1)c1ccccc1C
• InChI: InChI=1S/C27H31N3O4/c1-3-30-25(33)16-27(26(30)34,22-12-8-7-9-19(22)2)15-24(32)29(17-20-10-5-4-6-11-20)18-21-13-14-23(31)28-21/h4-12,21H,3,13-18H2,1-2H3,(H,28,31)/t21-,27?/m0/s1
• InChIKey: CBVPLBSHOSAXMM-LWAJAQLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-benzyl-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• Synonyms: N-benzyl-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.239837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1310806
• LogD (pH = 7.4): 2.1310806
• Log P: 2.1310809
• Molar Refractivity: 128.5921 cm^3
• Polarizability: 49.710655 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -3.42
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 7