1-(2,1,3-benzothiadiazol-5-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 585523
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H19N5OS/c25-18-19(21-15-4-2-1-3-14(15)20-18)7-9-24(10-8-19)12-13-5-6-16-17(11-13)23-26-22-16/h1-6,11,21H,7-10,12H2,(H,20,25)
• InChIKey: PKZQLDLSHUMJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36923814
• LogD (pH = 7.4): 2.0613909
• Log P: 2.5081189
• Molar Refractivity: 105.1416 cm^3
• Polarizability: 39.677746 Å^3
• Polar Surface Area: 70.15 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: 2.5
• LOG S: -4.0
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2