2-ethyl-9-(3-methyl-1H-pyrazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 769834
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-25-15-19(18-7-5-4-6-8-18)14-22(16-25)9-11-26(12-10-22)21(27)20-13-17(2)23-24-20/h4-8,13,19H,3,9-12,14-16H2,1-2H3,(H,23,24)
• InChIKey: SEBIIKYGXICQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(3-methyl-1H-pyrazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-9-(5-methyl-2H-pyrazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.051077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0893852
• LogD (pH = 7.4): 0.11565368
• Log P: 1.7998812
• Molar Refractivity: 109.938 cm^3
• Polarizability: 41.582516 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.72
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3