4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase ID: 719938
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)C1C3(OC(=O)C1)CCCC3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C1CC(=O)OC31CCCC3)nc[nH]2
• InChI: InChI=1S/C22H32N4O3/c1-2-10-26-11-5-17-19(24-15-23-17)21(26)8-12-25(13-9-21)20(28)16-14-18(27)29-22(16)6-3-4-7-22/h15-16H,2-14H2,1H3,(H,23,24)
• InChIKey: PNIOVWMKXRNYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2740089
• LogD (pH = 7.4): 0.27587593
• Log P: 1.0000302
• Molar Refractivity: 109.4186 cm^3
• Polarizability: 42.65746 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -3.26
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3