N-(3,4-dimethylphenyl)-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide

• ChemBase ID: 652844
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1C(=O)CC[C@H]1CN(CC(=O)Nc1cc(c(cc1)C)C)Cc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C21H26N4O2/c1-15-3-4-18(11-16(15)2)23-21(27)14-25(12-17-7-9-22-10-8-17)13-19-5-6-20(26)24-19/h3-4,7-11,19H,5-6,12-14H2,1-2H3,(H,23,27)(H,24,26)/t19-/m0/s1
• InChIKey: KSBMNFJNKUMEOJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide
• Synonyms: N-(3,4-dimethylphenyl)-2-[{[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.610197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0013782
• LogD (pH = 7.4): 1.9041318
• Log P: 1.944731
• Molar Refractivity: 106.8472 cm^3
• Polarizability: 40.48342 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -2.15
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7