8-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 648260
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC2(OC(=O)NC2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(CC2)CNC(=O)O3)nc2c1nccc2)C
• InChI: InChI=1S/C21H29N5O4/c1-15(13-29-2)26-17(24-16-5-4-10-22-19(16)26)6-3-7-18(27)25-11-8-21(9-12-25)14-23-20(28)30-21/h4-5,10,15H,3,6-9,11-14H2,1-2H3,(H,23,28)
• InChIKey: CDUFXPYFSOZDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.090139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4368208
• LogD (pH = 7.4): 0.4370307
• Log P: 0.43703416
• Molar Refractivity: 109.0436 cm^3
• Polarizability: 43.02245 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -3.4
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7