1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propan-2-yloxy)ethan-1-one

• ChemBase ID: 708743
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)COC(C)C)CC2
• Canonical SMILES: CC(OCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)27-12-17(25)23-10-7-20(8-11-23)18-16(21-13-22-18)6-9-24(20)19(26)15-4-3-5-15/h13-15H,3-12H2,1-2H3,(H,21,22)
• InChIKey: CCDRAXMYQCUMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-isopropoxyethanone
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(isopropoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3133532
• LogD (pH = 7.4): 0.12910661
• Log P: 0.14120089
• Molar Refractivity: 101.9851 cm^3
• Polarizability: 39.400085 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.87
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4