2-(3-hydroxyadamantan-1-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide

• ChemBase ID: 720155
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H27N3O3/c24-17(22-4-5-23-18(25)16-2-1-3-21-12-16)11-19-7-14-6-15(8-19)10-20(26,9-14)13-19/h1-3,12,14-15,26H,4-11,13H2,(H,22,24)(H,23,25)
• InChIKey: CPUIPKXKKIGZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyadamantan-1-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC Traditional name: 2-(3-hydroxyadamantan-1-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• Synonyms: N-(2-{[2-(3-hydroxy-1-adamantyl)acetyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.067199625
• LogD (pH = 7.4): 0.072236784
• Log P: 0.072301626
• Molar Refractivity: 97.2457 cm^3
• Polarizability: 37.71107 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.57
• LOG S: -2.29
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6