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

• ChemBase ID: 775340
• Molecular Formular: C17H24N8O2
• Molecular Mass: 372.42486
• Monoisotopic Mass: 372.20222205
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C17H24N8O2/c1-12(2)9-24-10-17(7-14(24)26)3-5-23(6-4-17)16(27)13-8-18-20-15(13)25-11-19-21-22-25/h8,11-12H,3-7,9-10H2,1-2H3,(H,18,20)
• InChIKey: YCMHMXLTBXXHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10843563
• LogD (pH = 7.4): -0.10841935
• Log P: -0.10841805
• Molar Refractivity: 102.1709 cm^3
• Polarizability: 36.608475 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.997949

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.79
• LOG S: -2.55
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4