2-(2,3-dihydro-1H-inden-1-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 587642
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CC1c3c(CC1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CC1CCc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C23H30N4O/c1-2-27-12-9-20-22(25-16-24-20)23(27)10-13-26(14-11-23)21(28)15-18-8-7-17-5-3-4-6-19(17)18/h3-6,16,18H,2,7-15H2,1H3,(H,24,25)
• InChIKey: WNOCSCRCFUZSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-(2,3-dihydro-1H-inden-1-ylacetyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0734131
• LogD (pH = 7.4): 1.5625745
• Log P: 2.0631113
• Molar Refractivity: 111.952 cm^3
• Polarizability: 42.909073 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.63
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3