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

• ChemBase ID: 759601
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)n1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-2-16(24-11-5-10-20-24)17(25)23-12-8-19(9-13-23)18(26)21-14-6-3-4-7-15(14)22-19/h3-7,10-11,16,22H,2,8-9,12-13H2,1H3,(H,21,26)
• InChIKey: ZALVQWHEWFPAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0604901
• LogD (pH = 7.4): 1.0606296
• Log P: 1.0606325
• Molar Refractivity: 111.738 cm^3
• Polarizability: 37.249233 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.21
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3