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

• ChemBase ID: 550390
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(N1CCOCC1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-2-17(23-11-13-27-14-12-23)18(25)24-9-7-20(8-10-24)19(26)21-15-5-3-4-6-16(15)22-20/h3-6,17,22H,2,7-14H2,1H3,(H,21,26)
• InChIKey: UEJXCCAQQCXWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27555743
• LogD (pH = 7.4): 0.59409916
• Log P: 0.6311956
• Molar Refractivity: 105.8392 cm^3
• Polarizability: 39.703667 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -3.21
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3