1-methyl-2-oxo-8-[4-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 477947
• Molecular Formular: C16H18F3N3O3
• Molecular Mass: 357.3276296
• Monoisotopic Mass: 357.13002611
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1cc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O3/c1-21-13(23)9-11(14(24)25)15(21)3-6-22(7-4-15)12-8-10(2-5-20-12)16(17,18)19/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,24,25)
• InChIKey: SGIGLMSIFPRFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-8-[4-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-8-[4-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-2-oxo-8-[4-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8434439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5829535
• LogD (pH = 7.4): -1.7097483
• Log P: -0.51535404
• Molar Refractivity: 83.21 cm^3
• Polarizability: 30.576374 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.18
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3