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

• ChemBase ID: 776689
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CSCCC)CC2
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C18H28N4O2S/c1-3-11-25-12-16(24)21-9-6-18(7-10-21)17-14(19-13-20-17)5-8-22(18)15(23)4-2/h13H,3-12H2,1-2H3,(H,19,20)
• InChIKey: GGWCFWZLXWTETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.047317524
• LogD (pH = 7.4): 0.39514306
• Log P: 0.40723744
• Molar Refractivity: 100.793 cm^3
• Polarizability: 38.80195 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.29
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5