1-(4-methylpent-3-en-1-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 338743
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCC=C(C)C
• Canonical SMILES: CC(=CCCN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H25N3O/c1-14(2)6-5-11-21-12-9-18(10-13-21)17(22)19-15-7-3-4-8-16(15)20-18/h3-4,6-8,20H,5,9-13H2,1-2H3,(H,19,22)
• InChIKey: SZKBCBKKEYBPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpent-3-en-1-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(4-methylpent-3-en-1-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(4-methyl-3-penten-1-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9953361
• LogD (pH = 7.4): 0.49966273
• Log P: 2.289924
• Molar Refractivity: 93.9198 cm^3
• Polarizability: 34.59899 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.14
• LOG S: -4.92
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3