N-(2-methoxyphenyl)-6-{[4-(2-methylpropyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 324189
• Molecular Formular: C26H34N2O2
• Molecular Mass: 406.56036
• Monoisotopic Mass: 406.26202834
• SMILES: C12(C(C1)C(=O)Nc1c(OC)cccc1)CCN(Cc1ccc(CC(C)C)cc1)CC2
• Canonical SMILES: COc1ccccc1NC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C26H34N2O2/c1-19(2)16-20-8-10-21(11-9-20)18-28-14-12-26(13-15-28)17-22(26)25(29)27-23-6-4-5-7-24(23)30-3/h4-11,19,22H,12-18H2,1-3H3,(H,27,29)
• InChIKey: BXVTYCBIXHTDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-6-{[4-(2-methylpropyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-6-{[4-(2-methylpropyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(4-isobutylbenzyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.364833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9397899
• LogD (pH = 7.4): 3.5840714
• Log P: 5.077302
• Molar Refractivity: 123.7364 cm^3
• Polarizability: 47.590054 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.76
• LOG S: -5.16
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5