5-cyclopropanecarbonyl-1'-(2,5-dimethylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 754204
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N2CCC3(N(C(=O)C4CC4)CCc4c3nc[nH]4)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-13-11-16(14(2)28-13)20(27)24-9-6-21(7-10-24)18-17(22-12-23-18)5-8-25(21)19(26)15-3-4-15/h11-12,15H,3-10H2,1-2H3,(H,22,23)
• InChIKey: WPVGDDORHQAMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(2,5-dimethylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(2,5-dimethylfuran-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(2,5-dimethyl-3-furoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.036359824
• LogD (pH = 7.4): 0.47881913
• Log P: 0.4909134
• Molar Refractivity: 105.2466 cm^3
• Polarizability: 39.292442 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -3.05
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 2