2-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 723501
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: c1(nc([nH]n1)C)C(N1C(=O)CCC2(C1)CCNCC2)C
• Canonical SMILES: O=C1CCC2(CN1C(c1n[nH]c(n1)C)C)CCNCC2
• InChI: InChI=1S/C14H23N5O/c1-10(13-16-11(2)17-18-13)19-9-14(4-3-12(19)20)5-7-15-8-6-14/h10,15H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: WSNQFJKHOBRIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.984536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0035436
• LogD (pH = 7.4): -2.1797843
• Log P: -0.8482437
• Molar Refractivity: 77.7749 cm^3
• Polarizability: 29.564716 Å^3
• Polar Surface Area: 73.91 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: -0.08
• LOG S: -2.46
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2