1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 419149
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H25N3O2/c1-27-20-11-5-2-7-17(20)8-6-14-25-15-12-22(13-16-25)21(26)23-18-9-3-4-10-19(18)24-22/h2-11,24H,12-16H2,1H3,(H,23,26)/b8-6+
• InChIKey: OKSRWRFXENOQKY-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49312255
• LogD (pH = 7.4): 2.2342155
• Log P: 2.816734
• Molar Refractivity: 111.441 cm^3
• Polarizability: 41.260593 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.8
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4