N-(2-methoxyphenyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 739021
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: C12(C(C1)C(=O)Nc1c(OC)cccc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: COc1ccccc1NC(=O)C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-31-22-10-6-5-9-21(22)27-24(30)20-15-25(20)11-13-29(14-12-25)17-19-16-26-28-23(19)18-7-3-2-4-8-18/h2-10,16,20H,11-15,17H2,1H3,(H,26,28)(H,27,30)
• InChIKey: XEVTZVXQKAHBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(2-methoxyphenyl)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6546656
• LogD (pH = 7.4): 2.339107
• Log P: 3.724984
• Molar Refractivity: 123.3962 cm^3
• Polarizability: 48.05696 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.29
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5