5-(2-methylpropyl)-1'-(1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 548213
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cscn1)nc[nH]2)C
• InChI: InChI=1S/C18H25N5OS/c1-13(2)9-23-6-3-14-16(20-11-19-14)18(23)4-7-22(8-5-18)17(24)15-10-25-12-21-15/h10-13H,3-9H2,1-2H3,(H,19,20)
• InChIKey: XGHILXLYSBUXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1'-(1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-(2-methylpropyl)-1'-(1,3-thiazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-(1,3-thiazol-4-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2213248
• LogD (pH = 7.4): 0.34588772
• Log P: 1.233801
• Molar Refractivity: 99.344 cm^3
• Polarizability: 37.62752 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.82
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3