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

• ChemBase ID: 514845
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC2(CC(=O)NC2)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC3(CC2)CNC(=O)C3)nc2c1nccc2)C
• InChI: InChI=1S/C22H31N5O3/c1-16(14-30-2)27-18(25-17-5-4-10-23-21(17)27)6-3-7-20(29)26-11-8-22(9-12-26)13-19(28)24-15-22/h4-5,10,16H,3,6-9,11-15H2,1-2H3,(H,24,28)
• InChIKey: YKQWGBSVIXKJAK-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}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.570614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25156003
• LogD (pH = 7.4): 0.25177076
• Log P: 0.25177348
• Molar Refractivity: 112.3382 cm^3
• Polarizability: 44.142525 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.25
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7