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

• ChemBase ID: 431689
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1snnc1C(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)14-15(26-22-21-14)16(24)23-9-7-18(8-10-23)17(25)19-12-5-3-4-6-13(12)20-18/h3-6,11,20H,7-10H2,1-2H3,(H,19,25)
• InChIKey: BRIYQULSZVZALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(4-isopropyl-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): 1.8171545
• LogD (pH = 7.4): 1.8171533
• Log P: 1.8171548
• Molar Refractivity: 102.8633 cm^3
• Polarizability: 37.14299 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -3.04
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 2