7-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 430161
• Molecular Formular: C13H19N5O3
• Molecular Mass: 293.32166
• Monoisotopic Mass: 293.14878949
• SMILES: N1(C(=O)CCCn2ncnc2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C13H19N5O3/c19-11(3-1-6-18-10-14-9-16-18)17-5-2-4-13(8-17)7-15-12(20)21-13/h9-10H,1-8H2,(H,15,20)
• InChIKey: IEMLVDGJWGFRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8101845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78263015
• LogD (pH = 7.4): -0.78238934
• Log P: -0.78238475
• Molar Refractivity: 85.4391 cm^3
• Polarizability: 28.290339 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.69
• LOG S: -2.06
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4