N5-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 431543
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc2c(OCO2)cc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2)C1CCCC1)C)C
• InChI: InChI=1S/C25H31N3O5/c1-16(2)12-27(3)25(31)20-14-28(18-6-4-5-7-18)13-19(23(20)29)24(30)26-11-17-8-9-21-22(10-17)33-15-32-21/h8-10,13-14,16,18H,4-7,11-12,15H2,1-3H3,(H,26,30)
• InChIKey: JDVZCOJHRMZKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.90327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8351398
• LogD (pH = 7.4): 2.8351402
• Log P: 2.8351405
• Molar Refractivity: 123.9311 cm^3
• Polarizability: 47.64986 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -5.46
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6