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

• ChemBase ID: 863763
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(=O)NC(CC)C)CC2
• Canonical SMILES: CCC(NC(=O)CN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H26N4O2/c1-3-13(2)19-16(23)12-22-10-8-18(9-11-22)17(24)20-14-6-4-5-7-15(14)21-18/h4-7,13,21H,3,8-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: WMWMXLBZQHWYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.86732644
• LogD (pH = 7.4): 0.6198023
• Log P: 0.83063877
• Molar Refractivity: 96.5415 cm^3
• Polarizability: 36.04391 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.1
• LOG S: -3.4
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4