2-(2-ethyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one

• ChemBase ID: 767153
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H32N6O/c1-4-18-22-8-12-26(18)14-19(28)25-10-6-21(7-11-25)20-17(23-15-24-20)5-9-27(21)13-16(2)3/h8,12,15-16H,4-7,9-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: ZBCWRZLQOUTING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• Synonyms: 1'-[(2-ethyl-1H-imidazol-1-yl)acetyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5980163
• LogD (pH = 7.4): -0.22162868
• Log P: 0.93836486
• Molar Refractivity: 110.2551 cm^3
• Polarizability: 42.293503 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.4
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5