1-(2H-1,3-benzodioxole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 563752
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O4/c24-18(13-5-6-16-17(11-13)27-12-26-16)23-9-7-20(8-10-23)19(25)21-14-3-1-2-4-15(14)22-20/h1-6,11,22H,7-10,12H2,(H,21,25)
• InChIKey: KPASCTZOFOVYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3443186
• LogD (pH = 7.4): 1.3443174
• Log P: 1.3443189
• Molar Refractivity: 100.7552 cm^3
• Polarizability: 37.184914 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.57
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 1