5-cyclobutanecarbonyl-1'-(oxane-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 349541
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C1OCCCC1)CC2
• Canonical SMILES: O=C(C1CCCCO1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N4O3/c26-19(15-4-3-5-15)25-10-7-16-18(23-14-22-16)21(25)8-11-24(12-9-21)20(27)17-6-1-2-13-28-17/h14-15,17H,1-13H2,(H,22,23)
• InChIKey: URLKUETZHAGVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-(oxane-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-(oxane-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(tetrahydro-2H-pyran-2-ylcarbonyl)-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): -0.024413776
• LogD (pH = 7.4): 0.41804606
• Log P: 0.43014032
• Molar Refractivity: 104.705 cm^3
• Polarizability: 40.51576 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.55
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2