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

• ChemBase ID: 442188
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(SCC)C)CC2
• Canonical SMILES: CCSC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC)C
• InChI: InChI=1S/C18H28N4O2S/c1-4-15(23)22-9-6-14-16(20-12-19-14)18(22)7-10-21(11-8-18)17(24)13(3)25-5-2/h12-13H,4-11H2,1-3H3,(H,19,20)
• InChIKey: KAEZTTXQRHTYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 2-(ethylsulfanyl)-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 1'-[2-(ethylthio)propanoyl]-5-propionyl-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): -0.0010756771
• LogD (pH = 7.4): 0.4413849
• Log P: 0.4534793
• Molar Refractivity: 100.7629 cm^3
• Polarizability: 38.80284 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.14
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4