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

• ChemBase ID: 450794
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)C1CCC1)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)C1CCC1
• InChI: InChI=1S/C21H31N3O/c1-20(2,3)15-24-18-10-5-4-9-17(18)22-21(19(24)25)11-13-23(14-12-21)16-7-6-8-16/h4-5,9-10,16,22H,6-8,11-15H2,1-3H3
• InChIKey: NBZOGWONCUDUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.119612515
• LogD (pH = 7.4): 1.5112584
• Log P: 3.03652
• Molar Refractivity: 103.117 cm^3
• Polarizability: 39.63571 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.49
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3