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

• ChemBase ID: 761596
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCC(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C23H28N4O2/c1-17(18-7-3-2-4-8-18)25-21(28)11-16-27-20-10-6-5-9-19(20)26-23(22(27)29)12-14-24-15-13-23/h2-10,17,24,26H,11-16H2,1H3,(H,25,28)
• InChIKey: UTOIUIKZFYPSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407367
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8086916
• LogD (pH = 7.4): -0.91702867
• Log P: 1.3938124
• Molar Refractivity: 114.4021 cm^3
• Polarizability: 43.79052 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.16
• LOG S: -3.91
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5