1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 851600
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O2S/c1-2-5-14-15(26-22-21-14)16(24)23-10-8-18(9-11-23)17(25)19-12-6-3-4-7-13(12)20-18/h3-4,6-7,20H,2,5,8-11H2,1H3,(H,19,25)
• InChIKey: IYOCLHDCOSRCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 1.7187369
• LogD (pH = 7.4): 1.7187357
• Log P: 1.7187371
• Molar Refractivity: 102.8898 cm^3
• Polarizability: 37.14303 Å^3
• Polar Surface Area: 87.22 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: 1.51
• LOG S: -3.2
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3