2-(2-hydroxyethyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 789703
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cccc3c2nccn3)CCC1=O
• InChI: InChI=1S/C20H24N4O3/c25-12-11-23-13-20(7-5-17(23)26)6-2-10-24(14-20)19(27)15-3-1-4-16-18(15)22-9-8-21-16/h1,3-4,8-9,25H,2,5-7,10-14H2
• InChIKey: YWFDAOVCQZNQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-(quinoxaline-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-(5-quinoxalinylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.052584287
• LogD (pH = 7.4): -0.052580465
• Log P: -0.052580412
• Molar Refractivity: 99.6226 cm^3
• Polarizability: 39.525444 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.55
• LOG S: -1.87
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3