N5-cyclooctyl-N3-(cyclopropylmethyl)-4-oxo-1-(oxolan-2-ylmethyl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 586836
• Molecular Formular: C27H41N3O4
• Molecular Mass: 471.63214
• Monoisotopic Mass: 471.30970681
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)CC1CC1
• InChI: InChI=1S/C27H41N3O4/c1-2-14-30(16-20-12-13-20)27(33)24-19-29(17-22-11-8-15-34-22)18-23(25(24)31)26(32)28-21-9-6-4-3-5-7-10-21/h18-22H,2-17H2,1H3,(H,28,32)
• InChIKey: ZNWLXXAQBKSEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclooctyl-N3-(cyclopropylmethyl)-4-oxo-1-(oxolan-2-ylmethyl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cyclooctyl-N3-(cyclopropylmethyl)-4-oxo-1-(oxolan-2-ylmethyl)-N3-propylpyridine-3,5-dicarboxamide
• Synonyms: N'-cyclooctyl-N-(cyclopropylmethyl)-4-oxo-N-propyl-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6553314
• LogD (pH = 7.4): 3.6553333
• Log P: 3.6553333
• Molar Refractivity: 133.0797 cm^3
• Polarizability: 51.387394 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -5.69
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7