5-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1H-1,2,4-triazol-3-amine

• ChemBase ID: 863712
• Molecular Formular: C14H24N6O
• Molecular Mass: 292.37996
• Monoisotopic Mass: 292.20115942
• SMILES: c1(nc(n[nH]1)N)C(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C14H24N6O/c1-19-8-4-14(5-9-19)3-2-7-20(10-6-14)12(21)11-16-13(15)18-17-11/h2-10H2,1H3,(H3,15,16,17,18)
• InChIKey: PXYWVPIBIINMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}-1H-1,2,4-triazol-3-amine
• Synonyms: 5-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.849588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1699657
• LogD (pH = 7.4): -2.0956006
• Log P: -1.5465301
• Molar Refractivity: 84.2065 cm^3
• Polarizability: 30.591421 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.24
• LOG S: -2.44
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 1