6-(3-fluoro-4-methoxybenzoyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 321863
• Molecular Formular: C25H29FN2O4
• Molecular Mass: 440.5071632
• Monoisotopic Mass: 440.21113564
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C25H29FN2O4/c1-31-19-5-3-4-17(14-19)8-11-27-23(29)20-16-25(20)9-12-28(13-10-25)24(30)18-6-7-22(32-2)21(26)15-18/h3-7,14-15,20H,8-13,16H2,1-2H3,(H,27,29)
• InChIKey: OQIOSWQDWDGJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluoro-4-methoxybenzoyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(3-fluoro-4-methoxybenzoyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(3-fluoro-4-methoxybenzoyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.724916
• LogD (pH = 7.4): 2.7249165
• Log P: 2.7249165
• Molar Refractivity: 119.7625 cm^3
• Polarizability: 45.642437 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -5.38
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5