6-[2-(naphthalen-2-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 404214
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1ccc2c(c1)cccc2)NCCCc1ccncc1
• InChI: InChI=1S/C28H31N3O2/c32-26(19-22-7-8-23-5-1-2-6-24(23)18-22)31-16-11-28(12-17-31)20-25(28)27(33)30-13-3-4-21-9-14-29-15-10-21/h1-2,5-10,14-15,18,25H,3-4,11-13,16-17,19-20H2,(H,30,33)
• InChIKey: OSRKURUJENVQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(naphthalen-2-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[2-(naphthalen-2-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2-naphthylacetyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.452991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9773946
• LogD (pH = 7.4): 3.092352
• Log P: 3.0940955
• Molar Refractivity: 129.5654 cm^3
• Polarizability: 51.454056 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: 1.81
• LOG S: -6.04
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7