4'-(2,2-dimethylpropyl)-1-(pyridin-3-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 539882
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1cnccc1)CC2)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O/c1-22(2,3)17-27-20-9-5-4-8-19(20)25-23(21(27)28)10-13-26(14-11-23)16-18-7-6-12-24-15-18/h4-9,12,15,25H,10-11,13-14,16-17H2,1-3H3
• InChIKey: IGLVNQXCDAVURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(2,2-dimethylpropyl)-1-(pyridin-3-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-(2,2-dimethylpropyl)-1-(pyridin-3-ylmethyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-(2,2-dimethylpropyl)-1-(pyridin-3-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24664493
• LogD (pH = 7.4): 1.9997131
• Log P: 2.6331873
• Molar Refractivity: 113.7605 cm^3
• Polarizability: 43.5343 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.15
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4