6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 442744
• Molecular Formular: C29H36N2O3
• Molecular Mass: 460.60774
• Monoisotopic Mass: 460.27259302
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1ccc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C29H36N2O3/c1-28(2,33)14-12-22-8-10-23(11-9-22)21-31-18-15-29(16-19-31)20-25(29)27(32)30-17-13-24-6-4-5-7-26(24)34-3/h4-11,25,33H,13,15-21H2,1-3H3,(H,30,32)
• InChIKey: ZLBLFIDKOGKGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79755896
• LogD (pH = 7.4): 2.516946
• Log P: 3.786936
• Molar Refractivity: 134.2586 cm^3
• Polarizability: 52.69934 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -6.07
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8