N3-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 515208
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1)C1CCCC1)C
• InChI: InChI=1S/C28H38N4O3/c1-20(2)12-14-29-27(34)24-18-32(23-10-6-7-11-23)19-25(26(24)33)28(35)30-22-13-15-31(17-22)16-21-8-4-3-5-9-21/h3-5,8-9,18-20,22-23H,6-7,10-17H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: LJLNHSNNUROCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-1-cyclopentyl-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2568871
• LogD (pH = 7.4): 2.923268
• Log P: 3.3216922
• Molar Refractivity: 138.5312 cm^3
• Polarizability: 53.323833 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -6.83
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 8