8-(5-{6-azaspiro[2.5]octan-1-yl}-3-methyl-1H-1,2,4-triazol-1-yl)quinoline

• ChemBase ID: 453236
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: n1(c(C2C3(C2)CCNCC3)nc(n1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)C1CC21CCNCC2)c1cccc2c1nccc2
• InChI: InChI=1S/C19H21N5/c1-13-22-18(15-12-19(15)7-10-20-11-8-19)24(23-13)16-6-2-4-14-5-3-9-21-17(14)16/h2-6,9,15,20H,7-8,10-12H2,1H3
• InChIKey: GPVVWSNLEBCVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-{6-azaspiro[2.5]octan-1-yl}-3-methyl-1H-1,2,4-triazol-1-yl)quinoline
• IUPAC Traditional name: 8-(5-{6-azaspiro[2.5]octan-1-yl}-3-methyl-1,2,4-triazol-1-yl)quinoline
• Synonyms: 8-[5-(6-azaspiro[2.5]oct-1-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9428781
• LogD (pH = 7.4): -0.380238
• Log P: 2.4138608
• Molar Refractivity: 94.2333 cm^3
• Polarizability: 37.830063 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.25
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2