9-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 485152
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-16-7-4-12-25-18(16)8-10-21(11-9-18)17(24)15-13-22(20-19-15)14-5-2-1-3-6-14/h1-3,5-6,13,16,23H,4,7-12H2
• InChIKey: YXESQRIOJUZXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(1-phenyl-1,2,3-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.986241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0224485
• LogD (pH = 7.4): 1.0224484
• Log P: 1.0224485
• Molar Refractivity: 93.1451 cm^3
• Polarizability: 35.818268 Å^3
• Polar Surface Area: 80.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.18
• Polar Surface Area: 80.48 Å^2