N-(3-fluorophenyl)-6-[4-(furan-2-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 411948
• Molecular Formular: C25H23FN2O3
• Molecular Mass: 418.4601232
• Monoisotopic Mass: 418.16927083
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)c1ccc(c3occc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccco1)Nc1cccc(c1)F
• InChI: InChI=1S/C25H23FN2O3/c26-19-3-1-4-20(15-19)27-23(29)21-16-25(21)10-12-28(13-11-25)24(30)18-8-6-17(7-9-18)22-5-2-14-31-22/h1-9,14-15,21H,10-13,16H2,(H,27,29)
• InChIKey: JJRABLLHCAGBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-6-[4-(furan-2-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3-fluorophenyl)-6-[4-(furan-2-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3-fluorophenyl)-6-[4-(2-furyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7521648
• LogD (pH = 7.4): 3.7521646
• Log P: 3.752165
• Molar Refractivity: 116.554 cm^3
• Polarizability: 44.693058 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -7.03
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4