N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 494357
• Molecular Formular: C16H17F4N3O2
• Molecular Mass: 359.3186928
• Monoisotopic Mass: 359.12568968
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)N2CCC3(CC(=O)NC3)CC2)c1)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H17F4N3O2/c17-12-2-1-10(7-11(12)16(18,19)20)22-14(25)23-5-3-15(4-6-23)8-13(24)21-9-15/h1-2,7H,3-6,8-9H2,(H,21,24)(H,22,25)
• InChIKey: HKBKQAOBUUDUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• Synonyms: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.349996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5616118
• LogD (pH = 7.4): 1.5616113
• Log P: 1.5616118
• Molar Refractivity: 83.2456 cm^3
• Polarizability: 30.03187 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.18
• LOG S: -2.82
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1