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

• ChemBase ID: 392514
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H25N3O/c1-17(15-18-7-3-2-4-8-18)16-25-13-11-22(12-14-25)21(26)23-19-9-5-6-10-20(19)24-22/h2-10,15,24H,11-14,16H2,1H3,(H,23,26)/b17-15+
• InChIKey: KMGMCRAFTIUQBQ-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37818146
• LogD (pH = 7.4): 2.1361737
• Log P: 3.2177668
• Molar Refractivity: 109.2598 cm^3
• Polarizability: 40.604343 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.01
• LOG S: -5.16
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3