5-cyclobutanecarbonyl-1'-(2,3-dihydro-1H-inden-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 527201
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1Cc3c(C1)cccc3)nc[nH]2)C1CCC1
• InChI: InChI=1S/C24H30N4O/c29-23(17-6-3-7-17)28-11-8-21-22(26-16-25-21)24(28)9-12-27(13-10-24)20-14-18-4-1-2-5-19(18)15-20/h1-2,4-5,16-17,20H,3,6-15H2,(H,25,26)
• InChIKey: MVKNJZWGXQTEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-(2,3-dihydro-1H-inden-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(2,3-dihydro-1H-inden-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99393886
• LogD (pH = 7.4): 0.8189012
• Log P: 2.427835
• Molar Refractivity: 114.4405 cm^3
• Polarizability: 44.02059 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.42
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2