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

• ChemBase ID: 693639
• Molecular Formular: C17H24N8O2
• Molecular Mass: 372.42486
• Monoisotopic Mass: 372.20222205
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(CN(C(=O)CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CC2(CCN(CC2)C(=O)c2c[nH]nc2n2cnnn2)CCC1=O)C
• InChI: InChI=1S/C17H24N8O2/c1-12(2)24-10-17(4-3-14(24)26)5-7-23(8-6-17)16(27)13-9-18-20-15(13)25-11-19-21-22-25/h9,11-12H,3-8,10H2,1-2H3,(H,18,20)
• InChIKey: WPTIWLNLYWFFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-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-isopropyl-9-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-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): -0.13478674
• LogD (pH = 7.4): -0.13477089
• Log P: -0.13476957
• Molar Refractivity: 102.1951 cm^3
• Polarizability: 36.608475 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: -1.1
• LOG S: -2.29
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3