2-ethyl-8-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 328262
• Molecular Formular: C15H20N8O2
• Molecular Mass: 344.3717
• Monoisotopic Mass: 344.17092192
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C15H20N8O2/c1-2-21-9-15(7-12(21)24)3-5-22(6-4-15)14(25)11-8-16-18-13(11)23-10-17-19-20-23/h8,10H,2-7,9H2,1H3,(H,16,18)
• InChIKey: LKTQGMZCBAOJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-ethyl-8-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-ethyl-8-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997949
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.99593043
• LogD (pH = 7.4): -0.9959146
• Log P: -0.99591327
• Molar Refractivity: 93.1753 cm^3
• Polarizability: 32.9588 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: -1.67
• LOG S: -1.59
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3