N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 502700
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C12(C(C1)C(=O)NCc1c(Oc3c(cccc3C)C)nccc1)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H27N3O2/c1-15-5-3-6-16(2)19(15)27-21-17(7-4-10-24-21)14-25-20(26)18-13-22(18)8-11-23-12-9-22/h3-7,10,18,23H,8-9,11-14H2,1-2H3,(H,25,26)
• InChIKey: CLZZUTIKGVYHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17146921
• LogD (pH = 7.4): 0.51450956
• Log P: 3.0486941
• Molar Refractivity: 106.1081 cm^3
• Polarizability: 41.140774 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.71
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5