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

• ChemBase ID: 470840
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)Nc1ccccc1NC2=O)OC
• InChI: InChI=1S/C21H25N3O3/c1-26-16-7-8-19(27-2)15(13-16)14-24-11-9-21(10-12-24)20(25)22-17-5-3-4-6-18(17)23-21/h3-8,13,23H,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: MYQQQCHVHMRSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20539467
• LogD (pH = 7.4): 1.5199454
• Log P: 2.0491471
• Molar Refractivity: 107.5856 cm^3
• Polarizability: 40.24962 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.12
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4