1-{1'-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 667140
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1ccnc1CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-3-16-21-8-12-25(16)13-18(28)24-10-6-20(7-11-24)19-15(22-14-23-19)5-9-26(20)17(27)4-2/h8,12,14H,3-7,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: GFFSAGSDVLGVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8155094
• LogD (pH = 7.4): -0.5658614
• Log P: -0.37850812
• Molar Refractivity: 105.409 cm^3
• Polarizability: 40.240696 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.57
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4