2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 664266
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CCCn1cncn1
• InChI: InChI=1S/C14H21N5O2/c20-12(3-1-7-19-11-15-10-17-19)18-8-5-14(9-18)4-2-6-16-13(14)21/h10-11H,1-9H2,(H,16,21)
• InChIKey: YCTPPUQLOQBGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9133594
• LogD (pH = 7.4): -0.9131172
• Log P: -0.913114
• Molar Refractivity: 89.0063 cm^3
• Polarizability: 29.377129 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.81
• LOG S: -1.09
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4