N-(3-oxo-3-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)methanesulfonamide

• ChemBase ID: 778360
• Molecular Formular: C17H27N5O4S
• Molecular Mass: 397.49238
• Monoisotopic Mass: 397.17837537
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCNS(=O)(=O)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCNS(=O)(=O)C)nc[nH]2
• InChI: InChI=1S/C17H27N5O4S/c1-3-14(23)22-9-5-13-16(19-12-18-13)17(22)6-10-21(11-7-17)15(24)4-8-20-27(2,25)26/h12,20H,3-11H2,1-2H3,(H,18,19)
• InChIKey: XUTIJFROYAGMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-3-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)methanesulfonamide
• IUPAC Traditional name: N-(3-oxo-3-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)methanesulfonamide
• Synonyms: N-[3-oxo-3-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)propyl]methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.187107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8096771
• LogD (pH = 7.4): -2.367274
• Log P: -2.3551214
• Molar Refractivity: 100.0949 cm^3
• Polarizability: 39.309135 Å^3
• Polar Surface Area: 115.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.88
• LOG S: -2.66
• Polar Surface Area: 115.47 Å^2
• Rotatable Bonds: 4