1-[1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 393668
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc[nH]1)nc[nH]2
• InChI: InChI=1S/C18H23N5O2/c1-2-15(24)23-9-5-13-16(21-12-20-13)18(23)6-10-22(11-7-18)17(25)14-4-3-8-19-14/h3-4,8,12,19H,2,5-7,9-11H2,1H3,(H,20,21)
• InChIKey: ZDXLCWFATREPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(1H-pyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 5-propionyl-1'-(1H-pyrrol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.333422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5823849
• LogD (pH = 7.4): -0.13992445
• Log P: -0.12782991
• Molar Refractivity: 94.2978 cm^3
• Polarizability: 35.473648 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: -1.15
• LOG S: -2.02