6-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 352759
• Molecular Formular: C26H26F2N4O3
• Molecular Mass: 480.5064464
• Monoisotopic Mass: 480.19729715
• SMILES: C12(C(C1)C(=O)Nc1cc(N3C(=O)NCC3)ccc1)CCN(C(=O)/C=C/c1c(ccc(c1)F)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1cc(F)ccc1F)Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C26H26F2N4O3/c27-18-5-6-22(28)17(14-18)4-7-23(33)31-11-8-26(9-12-31)16-21(26)24(34)30-19-2-1-3-20(15-19)32-13-10-29-25(32)35/h1-7,14-15,21H,8-13,16H2,(H,29,35)(H,30,34)/b7-4+
• InChIKey: DTEAEFZEAJZCBG-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-N-[3-(2-oxo-1-imidazolidinyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5130339
• LogD (pH = 7.4): 2.5130343
• Log P: 2.5130346
• Molar Refractivity: 128.5723 cm^3
• Polarizability: 47.49065 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -7.66
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5