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

• ChemBase ID: 423675
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H27N5O/c1-19(2,3)17-12-14(23-24-17)13-25-10-8-20(9-11-25)18(26)21-15-6-4-5-7-16(15)22-20/h4-7,12,22H,8-11,13H2,1-3H3,(H,21,26)(H,23,24)
• InChIKey: XAESMMIKRMVRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.926681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.75666463
• LogD (pH = 7.4): 2.0841248
• Log P: 2.215203
• Molar Refractivity: 106.3678 cm^3
• Polarizability: 39.309856 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.52
• LOG S: -3.93
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3