N-(3,5-dimethylphenyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 407731
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(Cc1ccc(Oc3ncccn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H30N4O2/c1-19-14-20(2)16-22(15-19)30-25(32)24-17-27(24)8-12-31(13-9-27)18-21-4-6-23(7-5-21)33-26-28-10-3-11-29-26/h3-7,10-11,14-16,24H,8-9,12-13,17-18H2,1-2H3,(H,30,32)
• InChIKey: LPIBFJPCLIHEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,5-dimethylphenyl)-6-[4-(2-pyrimidinyloxy)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9925591
• LogD (pH = 7.4): 3.7512827
• Log P: 4.827801
• Molar Refractivity: 131.4149 cm^3
• Polarizability: 49.838524 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.56
• LOG S: -5.58
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6