N-[2-(pyridin-2-yl)ethyl]-6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 463040
• Molecular Formular: C24H26F3N3O2
• Molecular Mass: 445.4773496
• Monoisotopic Mass: 445.19771175
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F)NCCc1ccccn1
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)18-5-3-4-17(14-18)15-21(31)30-12-8-23(9-13-30)16-20(23)22(32)29-11-7-19-6-1-2-10-28-19/h1-6,10,14,20H,7-9,11-13,15-16H2,(H,29,32)
• InChIKey: KGQUANFVRBGRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-2-yl)ethyl]-6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-2-yl)ethyl]-6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(2-pyridinyl)ethyl]-6-{[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5237243
• LogD (pH = 7.4): 2.567137
• Log P: 2.5677218
• Molar Refractivity: 113.9101 cm^3
• Polarizability: 43.110867 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -6.15
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6