2-(2-hydroxyethyl)-8-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 375501
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cn3c(n2)c(C)ccc3)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-15-4-2-8-22-12-16(21-18(15)22)19(27)24-9-3-6-20(14-24)7-5-17(26)23(13-20)10-11-25/h2,4,8,12,25H,3,5-7,9-11,13-14H2,1H3
• InChIKey: NOCVBXUYGHTNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29914546
• LogD (pH = 7.4): 0.30706045
• Log P: 0.30716234
• Molar Refractivity: 102.7778 cm^3
• Polarizability: 38.55308 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.33
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 3