N-[(2-methoxyphenyl)methyl]-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide

• ChemBase ID: 726659
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(=O)NCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H26N4O3/c1-29-19-9-5-2-6-16(19)14-23-20(27)15-26-12-10-22(11-13-26)21(28)24-17-7-3-4-8-18(17)25-22/h2-9,25H,10-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: OMMJJHMXIXDQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• Synonyms: N-(2-methoxybenzyl)-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970237
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.43605435
• LogD (pH = 7.4): 0.94742876
• Log P: 1.1015352
• Molar Refractivity: 113.9259 cm^3
• Polarizability: 42.62844 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.13
• LOG S: -3.9
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5