1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 435366
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H19N7O/c27-17-19(21-16-9-5-4-8-15(16)20-17)10-12-25(13-11-19)18-22-23-24-26(18)14-6-2-1-3-7-14/h1-9,21H,10-13H2,(H,20,27)
• InChIKey: MIVDMJADIGWHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.252811
• LogD (pH = 7.4): 2.2528098
• Log P: 2.2528112
• Molar Refractivity: 106.9533 cm^3
• Polarizability: 38.318092 Å^3
• Polar Surface Area: 87.97 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: 1.93
• LOG S: -3.48
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 2