1-methyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase ID: 422982
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1(c(=O)n(c2c1cncc2)C)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Cn1c(=O)n(c2c1cncc2)C
• InChI: InChI=1S/C22H22N4O2/c1-24-18-7-11-23-14-19(18)26(21(24)28)15-20(27)25-12-9-22(10-13-25)8-6-16-4-2-3-5-17(16)22/h2-8,11,14H,9-10,12-13,15H2,1H3
• InChIKey: YCBBQRLUXCAZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC Traditional name: 1-methyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)imidazo[4,5-c]pyridin-2-one
• Synonyms: 1-methyl-3-[2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)ethyl]-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.23029
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4697181
• LogD (pH = 7.4): 1.4777353
• Log P: 1.4778388
• Molar Refractivity: 107.3862 cm^3
• Polarizability: 40.450054 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -4.15
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 2