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

• ChemBase ID: 440785
• Molecular Formular: C25H27F2N3O2
• Molecular Mass: 439.4975864
• Monoisotopic Mass: 439.20713356
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)/C=C/c1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1ccc(c(c1)F)F)NCCCc1ccncc1
• InChI: InChI=1S/C25H27F2N3O2/c26-21-5-3-19(16-22(21)27)4-6-23(31)30-14-9-25(10-15-30)17-20(25)24(32)29-11-1-2-18-7-12-28-13-8-18/h3-8,12-13,16,20H,1-2,9-11,14-15,17H2,(H,29,32)/b6-4+
• InChIKey: ZVRBMQULSQGKEX-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7984133
• LogD (pH = 7.4): 2.9133713
• Log P: 2.9151146
• Molar Refractivity: 119.2423 cm^3
• Polarizability: 44.938454 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: 2.0
• LOG S: -6.56
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7