6-{[4-(2-methylphenyl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 467680
• Molecular Formular: C30H35N3O
• Molecular Mass: 453.6184
• Monoisotopic Mass: 453.27801276
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(Cc1ccc(c3c(C)cccc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)c1ccccc1C)NCCCc1ccncc1
• InChI: InChI=1S/C30H35N3O/c1-23-5-2-3-7-27(23)26-10-8-25(9-11-26)22-33-19-14-30(15-20-33)21-28(30)29(34)32-16-4-6-24-12-17-31-18-13-24/h2-3,5,7-13,17-18,28H,4,6,14-16,19-22H2,1H3,(H,32,34)
• InChIKey: VJHBRZKQUUZZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(2-methylphenyl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{[4-(2-methylphenyl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2'-methyl-4-biphenylyl)methyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.613457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6081924
• LogD (pH = 7.4): 3.314042
• Log P: 4.9285045
• Molar Refractivity: 138.9121 cm^3
• Polarizability: 55.207603 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -6.07
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8