1-(2-hydroxybutanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 576648
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(O)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)O
• InChI: InChI=1S/C16H21N3O3/c1-2-13(20)14(21)19-9-7-16(8-10-19)15(22)17-11-5-3-4-6-12(11)18-16/h3-6,13,18,20H,2,7-10H2,1H3,(H,17,22)
• InChIKey: KZDMJWDRJWGNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxybutanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2-hydroxybutanoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2-hydroxybutanoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.764181
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.1409153
• LogD (pH = 7.4): 0.14094728
• Log P: 0.14094953
• Molar Refractivity: 85.0379 cm^3
• Polarizability: 31.480165 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.79
• LOG S: -2.09
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2