5-cyclobutanecarbonyl-1'-[3-(methylsulfanyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 316970
• Molecular Formular: C20H32N4OS
• Molecular Mass: 376.55928
• Monoisotopic Mass: 376.22968266
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H32N4OS/c1-15(26-2)6-10-23-12-8-20(9-13-23)18-17(21-14-22-18)7-11-24(20)19(25)16-4-3-5-16/h14-16H,3-13H2,1-2H3,(H,21,22)
• InChIKey: HDSSEACTICIWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[3-(methylsulfanyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[3-(methylsulfanyl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[3-(methylthio)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7907765
• LogD (pH = 7.4): 0.040400617
• Log P: 1.6360785
• Molar Refractivity: 108.3984 cm^3
• Polarizability: 42.053413 Å^3
• Polar Surface Area: 52.23 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: 1.98
• LOG S: -3.64
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5