6-[4-(4-methylphenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 550843
• Molecular Formular: C30H33N3O2
• Molecular Mass: 467.60192
• Monoisotopic Mass: 467.25727731
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(c3ccc(cc3)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccc(cc1)C)NCCCc1ccncc1
• InChI: InChI=1S/C30H33N3O2/c1-22-4-6-24(7-5-22)25-8-10-26(11-9-25)29(35)33-19-14-30(15-20-33)21-27(30)28(34)32-16-2-3-23-12-17-31-18-13-23/h4-13,17-18,27H,2-3,14-16,19-21H2,1H3,(H,32,34)
• InChIKey: KSUBUBPBYPYGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.335816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1683993
• LogD (pH = 7.4): 4.2833567
• Log P: 4.2851
• Molar Refractivity: 139.2412 cm^3
• Polarizability: 54.6075 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -7.5
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7