3-methyl-7-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 721663
• Molecular Formular: C12H14N8O3
• Molecular Mass: 318.29136
• Monoisotopic Mass: 318.11888635
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C12H14N8O3/c1-18-5-12(23-11(18)22)2-3-19(6-12)10(21)8-4-13-15-9(8)20-7-14-16-17-20/h4,7H,2-3,5-6H2,1H3,(H,13,15)
• InChIKey: UJMZGIIMORDGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.982268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2274371
• LogD (pH = 7.4): -1.2274216
• Log P: -1.2274202
• Molar Refractivity: 80.2667 cm^3
• Polarizability: 28.264898 Å^3
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.66
• LOG S: -0.56
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 2