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

• ChemBase ID: 780735
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: c1([nH]c(=O)[nH]n1)C(N1C(=O)CCC2(C1)CCNCC2)C
• Canonical SMILES: O=C1CCC2(CN1C(c1n[nH]c(=O)[nH]1)C)CCNCC2
• InChI: InChI=1S/C13H21N5O2/c1-9(11-15-12(20)17-16-11)18-8-13(3-2-10(18)19)4-6-14-7-5-13/h9,14H,2-8H2,1H3,(H2,15,16,17,20)
• InChIKey: PARUQGMDILRZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.37
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.769967
• LogD (pH = 7.4): -2.7059104
• Log P: -1.8061047
• Molar Refractivity: 72.9559 cm^3
• Polarizability: 28.352438 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.14
• LOG S: -1.57
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 2