2-ethyl-9-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 825098
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2NCCc3c2nc[nH]3)CCC1=O
• InChI: InChI=1S/C18H27N5O2/c1-2-22-11-18(5-3-14(22)24)6-9-23(10-7-18)17(25)16-15-13(4-8-19-16)20-12-21-15/h12,16,19H,2-11H2,1H3,(H,20,21)
• InChIKey: LMCWGSAAZSQTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1665359
• LogD (pH = 7.4): -1.0039611
• Log P: -0.8981365
• Molar Refractivity: 94.5425 cm^3
• Polarizability: 36.46606 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.95
• LOG S: -2.22
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2