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

• ChemBase ID: 495617
• Molecular Formular: C24H26FN3O2
• Molecular Mass: 407.4805432
• Monoisotopic Mass: 407.20090531
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)/C=C/c1ccc(F)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H26FN3O2/c25-19-7-4-18(5-8-19)6-9-22(29)28-15-11-24(12-16-28)17-21(24)23(30)27-14-10-20-3-1-2-13-26-20/h1-9,13,21H,10-12,14-17H2,(H,27,30)/b9-6+
• InChIKey: LAOAEHINGKCTEK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3136692
• LogD (pH = 7.4): 2.3570826
• Log P: 2.3576674
• Molar Refractivity: 113.8471 cm^3
• Polarizability: 43.41023 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: 1.55
• LOG S: -6.06
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6