2-benzyl-8-(3-ethyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 518290
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccccc4)CCC3)CCC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-20-19(14-23-24-20)21(27)26-13-7-11-22(17-26)10-6-12-25(16-22)15-18-8-4-3-5-9-18/h3-5,8-9,14H,2,6-7,10-13,15-17H2,1H3,(H,23,24)
• InChIKey: SLRKPCUEUMSGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-(3-ethyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-(3-ethyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.051754992
• LogD (pH = 7.4): 1.5637696
• Log P: 3.1241524
• Molar Refractivity: 109.8308 cm^3
• Polarizability: 41.656784 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.17
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4