1-[1'-(3-ethyl-1,2-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 613674
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1onc(c1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)CC)nc[nH]2
• InChI: InChI=1S/C19H25N5O3/c1-3-13-11-15(27-22-13)18(26)23-9-6-19(7-10-23)17-14(20-12-21-17)5-8-24(19)16(25)4-2/h11-12H,3-10H2,1-2H3,(H,20,21)
• InChIKey: TYXIHTLGMRYLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3-ethyl-1,2-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(3-ethyl-1,2-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(3-ethylisoxazol-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46581838
• LogD (pH = 7.4): -0.023356972
• Log P: -0.01126261
• Molar Refractivity: 100.1994 cm^3
• Polarizability: 37.403778 Å^3
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.66
• LOG S: -2.65
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 3