N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 820959
• Molecular Formular: C26H40N4O4
• Molecular Mass: 472.6202
• Monoisotopic Mass: 472.30495578
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCN1CCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCN1CCCC1
• InChI: InChI=1S/C26H40N4O4/c31-24-22(25(32)27-12-15-29-13-6-7-14-29)18-30(17-21-11-8-16-34-21)19-23(24)26(33)28-20-9-4-2-1-3-5-10-20/h18-21H,1-17H2,(H,27,32)(H,28,33)
• InChIKey: HANOEUURZRFQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[2-(pyrrolidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-4-oxo-N'-[2-(1-pyrrolidinyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.904186
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11331721
• LogD (pH = 7.4): 1.6248064
• Log P: 2.1961915
• Molar Refractivity: 132.5285 cm^3
• Polarizability: 51.077824 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -5.02
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 8