1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(trifluoromethyl)sulfanyl]ethan-1-one

• ChemBase ID: 520132
• Molecular Formular: C17H21F3N4O2S
• Molecular Mass: 402.4344496
• Monoisotopic Mass: 402.13373159
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CSC(F)(F)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CSC(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2S/c18-17(19,20)27-9-13(25)23-7-4-16(5-8-23)14-12(21-10-22-14)3-6-24(16)15(26)11-1-2-11/h10-11H,1-9H2,(H,21,22)
• InChIKey: IRLBIZCIKFDWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(trifluoromethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(trifluoromethyl)sulfanyl]ethanone
• Synonyms: 5-(cyclopropylcarbonyl)-1'-{[(trifluoromethyl)thio]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.596901
• LogD (pH = 7.4): 1.0393603
• Log P: 1.0514545
• Molar Refractivity: 94.4701 cm^3
• Polarizability: 35.6858 Å^3
• Polar Surface Area: 69.3 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: 2.74
• LOG S: -4.47
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4