2-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 555307
• Molecular Formular: C13H20N6O2
• Molecular Mass: 292.3369
• Monoisotopic Mass: 292.16477391
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CCCn2nnnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CCCn1cnnn1
• InChI: InChI=1S/C13H20N6O2/c20-11(3-1-7-19-10-15-16-17-19)18-8-5-13(9-18)4-2-6-14-12(13)21/h10H,1-9H2,(H,14,21)
• InChIKey: CJQVSEYNGUMJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[4-(1H-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2749889
• LogD (pH = 7.4): -1.2749887
• Log P: -1.2749885
• Molar Refractivity: 88.4054 cm^3
• Polarizability: 28.560347 Å^3
• Polar Surface Area: 93.01 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: -1.54
• LOG S: -1.33
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4