N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 456564
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C22H25N3O3/c1-12-13(2)20(21(27)23-14(12)3)22(28)24-17-10-19(26)25(11-17)18-8-15-6-4-5-7-16(15)9-18/h4-7,17-18H,8-11H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: MLPVLZZBFKJLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.285475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0660703
• LogD (pH = 7.4): 1.0660212
• Log P: 1.0660713
• Molar Refractivity: 107.6698 cm^3
• Polarizability: 40.751656 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.29
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 3