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

• ChemBase ID: 856300
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)C(n1c(ncc1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)C(n1ccnc1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)13-26-9-5-18-19(24-14-23-18)21(26)6-10-25(11-7-21)20(28)16(3)27-12-8-22-17(27)4/h8,12,14-16H,5-7,9-11,13H2,1-4H3,(H,23,24)
• InChIKey: GBZCSQRPPFCURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• Synonyms: 5-isobutyl-1'-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): -2.746859
• LogD (pH = 7.4): -0.38732696
• Log P: 0.80659324
• Molar Refractivity: 110.1221 cm^3
• Polarizability: 42.29372 Å^3
• Polar Surface Area: 70.05 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: 1.45
• LOG S: -3.24
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4