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

• ChemBase ID: 496407
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(Cn1ncnc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H22N6O2/c1-13(10-24-12-19-11-20-24)16(25)23-8-6-18(7-9-23)17(26)21-14-4-2-3-5-15(14)22-18/h2-5,11-13,22H,6-10H2,1H3,(H,21,26)
• InChIKey: AHEYYGSASPVLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06254355
• LogD (pH = 7.4): 0.06282057
• Log P: 0.06282522
• Molar Refractivity: 111.1681 cm^3
• Polarizability: 36.390972 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.34
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 3