3-methanesulfonyl-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase ID: 846286
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCS(=O)(=O)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCS(=O)(=O)C)nc[nH]2
• InChI: InChI=1S/C17H26N4O4S/c1-3-14(22)21-8-4-13-16(19-12-18-13)17(21)6-9-20(10-7-17)15(23)5-11-26(2,24)25/h12H,3-11H2,1-2H3,(H,18,19)
• InChIKey: QQQPYVHEGXJDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 3-methanesulfonyl-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 1'-[3-(methylsulfonyl)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: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6468854
• LogD (pH = 7.4): -2.2044246
• Log P: -2.1923304
• Molar Refractivity: 97.5813 cm^3
• Polarizability: 38.151005 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.54
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 4