6-(1-benzofuran-2-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 698028
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)c1oc3c(c1)cccc3)CC2
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-16-5-4-7-18(26-16)15-25-22(28)19-14-24(19)9-11-27(12-10-24)23(29)21-13-17-6-2-3-8-20(17)30-21/h2-8,13,19H,9-12,14-15H2,1H3,(H,25,28)
• InChIKey: YJLPXCFEGWOAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-2-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1-benzofuran-2-carbonyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1-benzofuran-2-ylcarbonyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5967861
• LogD (pH = 7.4): 1.6819848
• Log P: 1.6831899
• Molar Refractivity: 112.4957 cm^3
• Polarizability: 44.32852 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -5.85
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4