N-(adamantan-1-yl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 317459
• Molecular Formular: C26H36N2O4
• Molecular Mass: 440.57504
• Monoisotopic Mass: 440.26750764
• SMILES: C12(NC(=O)CCC3(NC(=O)CC3)Cc3cc(c(cc3)OC)OC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NC23CC4CC(C3)CC(C2)C4)CCC(=O)N1
• InChI: InChI=1S/C26H36N2O4/c1-31-21-4-3-17(12-22(21)32-2)13-25(7-5-23(29)27-25)8-6-24(30)28-26-14-18-9-19(15-26)11-20(10-18)16-26/h3-4,12,18-20H,5-11,13-16H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: NAHLZJNRUHZJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-(adamantan-1-yl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-1-adamantyl-3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.183918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6135147
• LogD (pH = 7.4): 2.6135154
• Log P: 2.6135154
• Molar Refractivity: 121.9864 cm^3
• Polarizability: 48.01999 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -3.73
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6