N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 741947
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16-13-20(22(27)24(3)17(16)2)21(26)23-11-9-19-10-12-25(15-19)14-18-7-5-4-6-8-18/h4-8,13,19H,9-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: FQDMGEIRYNYHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4886734
• LogD (pH = 7.4): -0.22040905
• Log P: 1.9018285
• Molar Refractivity: 110.718 cm^3
• Polarizability: 41.79803 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.47
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6