2-(3-hydroxypropyl)-8-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 403390
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12n(cc(n1)CN1CC3(CN(C(=O)CC3)CCCO)CCC1)cccc2C
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2cn3c(n2)c(C)ccc3)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-17-5-2-10-24-14-18(22-20(17)24)13-23-9-3-7-21(15-23)8-6-19(27)25(16-21)11-4-12-26/h2,5,10,14,26H,3-4,6-9,11-13,15-16H2,1H3
• InChIKey: PUALVJAPXYWYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4568863
• LogD (pH = 7.4): 0.2183079
• Log P: 0.706148
• Molar Refractivity: 107.1639 cm^3
• Polarizability: 40.88461 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.98
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5