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

• ChemBase ID: 425298
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC1CN(Cc2ccccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1)C1CCCC1)CC
• InChI: InChI=1S/C27H36N4O3/c1-3-30(4-2)27(34)24-19-31(22-12-8-9-13-22)18-23(25(24)32)26(33)28-21-14-15-29(17-21)16-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-22H,3-4,8-9,12-17H2,1-2H3,(H,28,33)
• InChIKey: FQTLMPFPLFPOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5832607
• LogD (pH = 7.4): 2.2496424
• Log P: 2.648066
• Molar Refractivity: 134.5029 cm^3
• Polarizability: 51.48232 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -5.17
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6