4-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 538677
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1cc([nH]c1)C#N)CC2
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N6O/c22-11-17-10-15(12-23-17)13-26-8-5-21(6-9-26)19-18(24-14-25-19)4-7-27(21)20(28)16-2-1-3-16/h10,12,14,16,23H,1-9,13H2,(H,24,25)
• InChIKey: XXTOYFPBGUBZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1H-pyrrole-2-carbonitrile
• Synonyms: 4-{[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.322436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.634559
• LogD (pH = 7.4): 0.3139525
• Log P: 0.89549965
• Molar Refractivity: 107.0636 cm^3
• Polarizability: 40.765408 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.95
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 3