4-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 440089
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C1CCS(=O)(=O)CC1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C1CCS(=O)(=O)CC1)nc[nH]2
• InChI: InChI=1S/C18H28N4O3S/c1-2-22-8-3-15-16(20-13-19-15)18(22)6-9-21(10-7-18)17(23)14-4-11-26(24,25)12-5-14/h13-14H,2-12H2,1H3,(H,19,20)
• InChIKey: FRXYVWVFZNOHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1λ^6-thiane-1,1-dione
• Synonyms: 1'-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2311554
• LogD (pH = 7.4): -1.3287134
• Log P: -1.2526487
• Molar Refractivity: 100.9467 cm^3
• Polarizability: 39.450096 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.99
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2