N-(3,4-difluorophenyl)-6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 622625
• Molecular Formular: C25H26F2N2O4
• Molecular Mass: 456.4817464
• Monoisotopic Mass: 456.18606376
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)/C=C/c1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC3(CC2)CC3C(=O)Nc2ccc(c(c2)F)F)ccc1OC
• InChI: InChI=1S/C25H26F2N2O4/c1-32-21-7-3-16(13-22(21)33-2)4-8-23(30)29-11-9-25(10-12-29)15-18(25)24(31)28-17-5-6-19(26)20(27)14-17/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,28,31)/b8-4+
• InChIKey: CBGRDQNVJDCNGS-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,4-difluorophenyl)-6-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3773093
• LogD (pH = 7.4): 3.3773098
• Log P: 3.37731
• Molar Refractivity: 121.9154 cm^3
• Polarizability: 45.383125 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -6.56
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4