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

• ChemBase ID: 468317
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)CC)CC2)CCC(C)(C)C
• Canonical SMILES: CCC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CCC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-5-18(25)23-13-11-21(12-14-23)19(26)24(15-10-20(2,3)4)17-9-7-6-8-16(17)22-21/h6-9,22H,5,10-15H2,1-4H3
• InChIKey: OCKJPTSVMXIRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.342478
• LogD (pH = 7.4): 2.3424778
• Log P: 2.342478
• Molar Refractivity: 104.9579 cm^3
• Polarizability: 40.037178 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.29
• LOG S: -3.76
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4