1-ethyl-8-{imidazo[1,2-a]pyridine-6-carbonyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 558012
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)c1cn3c(ncc3)cc1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C17H19N5O3/c1-2-22-16(25)19-15(24)17(22)5-8-20(9-6-17)14(23)12-3-4-13-18-7-10-21(13)11-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,19,24,25)
• InChIKey: VZQFLSWGUNTACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{imidazo[1,2-a]pyridine-6-carbonyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{imidazo[1,2-a]pyridine-6-carbonyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3752022
• LogD (pH = 7.4): -0.77224356
• Log P: -0.7474108
• Molar Refractivity: 91.0024 cm^3
• Polarizability: 33.737522 Å^3
• Polar Surface Area: 87.02 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: -0.42
• LOG S: -2.64
• Polar Surface Area: 87.02 Å^2
• Rotatable Bonds: 2