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

• ChemBase ID: 538165
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1[nH]nc(c1)CC)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-20-14-21(25-24-20)22(28)27-12-10-23(11-13-27)15-19(16-26(4-2)17-23)18-8-6-5-7-9-18/h5-9,14,19H,3-4,10-13,15-17H2,1-2H3,(H,24,25)
• InChIKey: FRMZIOBZXSSZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.01286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38874125
• LogD (pH = 7.4): 0.81632495
• Log P: 2.465129
• Molar Refractivity: 114.5649 cm^3
• Polarizability: 43.425404 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: -4.27
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4