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

• ChemBase ID: 521023
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O3/c24-19-20(22-16-4-2-1-3-15(16)21-19)7-9-23(10-8-20)12-14-5-6-17-18(11-14)26-13-25-17/h1-6,11,22H,7-10,12-13H2,(H,21,24)
• InChIKey: OLLGTJWBKIXIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37658635
• LogD (pH = 7.4): 1.3723725
• Log P: 1.9877232
• Molar Refractivity: 100.4261 cm^3
• Polarizability: 37.681705 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -3.98
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2