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

• ChemBase ID: 477586
• Molecular Formular: C16H22N8O2
• Molecular Mass: 358.39828
• Monoisotopic Mass: 358.18657198
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C16H22N8O2/c1-11(2)23-6-3-4-16(15(23)26)5-7-22(9-16)14(25)12-8-17-19-13(12)24-10-18-20-21-24/h8,10-11H,3-7,9H2,1-2H3,(H,17,19)
• InChIKey: NCAYEYUAPFJRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-2-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-isopropyl-2-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-isopropyl-2-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.992621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.067421295
• LogD (pH = 7.4): -0.0674052
• Log P: -0.067403875
• Molar Refractivity: 97.6459 cm^3
• Polarizability: 34.7827 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.23
• LOG S: -2.07
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3