2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 375296
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c23-15(14-11-22(20-19-14)13-5-2-1-3-6-13)21-10-8-17(12-21)7-4-9-18-16(17)24/h1-3,5-6,11H,4,7-10,12H2,(H,18,24)
• InChIKey: CIBDUOBSFQYHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1-phenyl-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0902641
• LogD (pH = 7.4): 1.0902641
• Log P: 1.0902642
• Molar Refractivity: 88.9927 cm^3
• Polarizability: 33.871754 Å^3
• Polar Surface Area: 80.12 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: -0.97
• LOG S: -2.05
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2