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

• ChemBase ID: 771042
• Molecular Formular: C12H14N8O3
• Molecular Mass: 318.29136
• Monoisotopic Mass: 318.11888635
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C12H14N8O3/c21-10(8-4-14-16-9(8)20-7-15-17-18-20)19-3-1-2-12(6-19)5-13-11(22)23-12/h4,7H,1-3,5-6H2,(H,13,22)(H,14,16)
• InChIKey: CWZNOHFMIKOYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.242223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9337506
• LogD (pH = 7.4): -0.93373954
• Log P: -0.93373364
• Molar Refractivity: 80.0146 cm^3
• Polarizability: 28.2649 Å^3
• Polar Surface Area: 130.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.03
• LOG S: -1.1
• Polar Surface Area: 130.92 Å^2
• Rotatable Bonds: 2