8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 768098
• Molecular Formular: C17H17F3N4O2
• Molecular Mass: 366.3376896
• Monoisotopic Mass: 366.13036046
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CCC3(CC(=O)NC3)CC1)c2)C(F)(F)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)15-22-11-2-1-10(7-12(11)23-15)14(26)24-5-3-16(4-6-24)8-13(25)21-9-16/h1-2,7H,3-6,8-9H2,(H,21,25)(H,22,23)
• InChIKey: WABJNGVGFKIUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.735424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0288051
• LogD (pH = 7.4): 1.0120258
• Log P: 1.0291884
• Molar Refractivity: 86.9556 cm^3
• Polarizability: 33.114693 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.47
• LOG S: -2.78
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2