1-[2-(2,6-dimethoxyphenoxy)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 534205
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCN1CCC2(CC1)Nc1ccccc1NC2=O)OC
• InChI: InChI=1S/C22H27N3O4/c1-27-18-8-5-9-19(28-2)20(18)29-15-14-25-12-10-22(11-13-25)21(26)23-16-6-3-4-7-17(16)24-22/h3-9,24H,10-15H2,1-2H3,(H,23,26)
• InChIKey: WSNIQBAFKXWHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973751
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33687094
• LogD (pH = 7.4): 1.4004041
• Log P: 1.9687237
• Molar Refractivity: 113.5252 cm^3
• Polarizability: 42.781647 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -3.67
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6