1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 447130
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1c(onc1CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C1CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H21N5O2/c24-17-18(21-14-4-2-1-3-13(14)19-17)7-9-23(10-8-18)11-15-20-16(25-22-15)12-5-6-12/h1-4,12,21H,5-11H2,(H,19,24)
• InChIKey: FPGGYFHKGCSZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20352273
• LogD (pH = 7.4): 1.3355874
• Log P: 1.5830783
• Molar Refractivity: 96.6259 cm^3
• Polarizability: 35.072277 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.51
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3