4-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-4-azaspiro[2.5]octane

• ChemBase ID: 668047
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C2(CC2)CCCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCCC21CC2)C
• InChI: InChI=1S/C18H28N4O/c1-14(2)20-9-5-11-22-15(13-20)12-16(19-22)17(23)21-10-4-3-6-18(21)7-8-18/h12,14H,3-11,13H2,1-2H3
• InChIKey: TWFGTGWLZDUZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-4-azaspiro[2.5]octane
• IUPAC Traditional name: 4-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-azaspiro[2.5]octane
• Synonyms: 2-(4-azaspiro[2.5]oct-4-ylcarbonyl)-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18286784
• LogD (pH = 7.4): 1.4704696
• Log P: 1.8478637
• Molar Refractivity: 103.188 cm^3
• Polarizability: 35.017666 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.41
• LOG S: -1.86
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2