2-ethyl-9-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 322790
• Molecular Formular: C16H22N8O2
• Molecular Mass: 358.39828
• Monoisotopic Mass: 358.18657198
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2c[nH]nc2n2cnnn2)CCC1=O
• InChI: InChI=1S/C16H22N8O2/c1-2-22-10-16(4-3-13(22)25)5-7-23(8-6-16)15(26)12-9-17-19-14(12)24-11-18-20-21-24/h9,11H,2-8,10H2,1H3,(H,17,19)
• InChIKey: HOJQRDUGMRYHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997951
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5513617
• LogD (pH = 7.4): -0.5513459
• Log P: -0.5513446
• Molar Refractivity: 97.7763 cm^3
• Polarizability: 34.782703 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: -1.44
• LOG S: -1.89
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3