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

• ChemBase ID: 465381
• Molecular Formular: C24H25F2N3O2
• Molecular Mass: 425.4710064
• Monoisotopic Mass: 425.1914835
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)/C=C/c1cc(cc(c1)F)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)/C=C/c1cc(F)cc(c1)F)NCCc1ccccn1
• InChI: InChI=1S/C24H25F2N3O2/c25-18-13-17(14-19(26)15-18)4-5-22(30)29-11-7-24(8-12-29)16-21(24)23(31)28-10-6-20-3-1-2-9-27-20/h1-5,9,13-15,21H,6-8,10-12,16H2,(H,28,31)/b5-4+
• InChIKey: IRKZJRFLBJPZIS-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.428499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.456371
• LogD (pH = 7.4): 2.4997845
• Log P: 2.5003693
• Molar Refractivity: 114.0635 cm^3
• Polarizability: 43.108124 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -6.44
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6