1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxybutan-1-one

• ChemBase ID: 513922
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C(OC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)OC
• InChI: InChI=1S/C20H30N4O3/c1-3-16(27-2)19(26)23-11-8-20(9-12-23)17-15(21-13-22-17)7-10-24(20)18(25)14-5-4-6-14/h13-14,16H,3-12H2,1-2H3,(H,21,22)
• InChIKey: RADYNOXZOFOQGG-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-methoxybutan-1-one
• IUPAC Traditional name: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxybutan-1-one
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(2-methoxybutanoyl)-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): 0.004550442
• LogD (pH = 7.4): 0.44701028
• Log P: 0.45910454
• Molar Refractivity: 101.8356 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