2-(2-hydroxyethyl)-8-(quinoline-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 571777
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCO)CCC1)c1cc2c(nc1)cccc2
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cnc3c(c2)cccc3)CCC1=O
• InChI: InChI=1S/C21H25N3O3/c25-11-10-23-14-21(8-6-19(23)26)7-3-9-24(15-21)20(27)17-12-16-4-1-2-5-18(16)22-13-17/h1-2,4-5,12-13,25H,3,6-11,14-15H2
• InChIKey: PXEXSVZFAJPENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-(quinoline-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-(quinoline-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-(quinolin-3-ylcarbonyl)-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): 0.7778928
• LogD (pH = 7.4): 0.7792247
• Log P: 0.7792417
• Molar Refractivity: 102.1515 cm^3
• Polarizability: 40.402767 Å^3
• Polar Surface Area: 73.74 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: 0.69
• LOG S: -2.47
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3