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

• ChemBase ID: 630905
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)C)nc[nH]2
• InChI: InChI=1S/C17H23N5O2/c1-3-22-7-4-13-15(19-11-18-13)17(22)5-8-21(9-6-17)16(23)14-10-12(2)24-20-14/h10-11H,3-9H2,1-2H3,(H,18,19)
• InChIKey: KYPBDUWLRXFDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-(5-methyl-1,2-oxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-(5-methyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-[(5-methylisoxazol-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6117543
• LogD (pH = 7.4): -0.16370954
• Log P: 0.25161967
• Molar Refractivity: 91.7317 cm^3
• Polarizability: 33.92814 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.44
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 2