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

• ChemBase ID: 698255
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)n(ncc1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1ccnn1C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-25-16-19(18-7-5-4-6-8-18)15-22(17-25)10-13-26(14-11-22)21(27)20-9-12-23-24(20)2/h4-9,12,19H,3,10-11,13-17H2,1-2H3
• InChIKey: XRJFJPJWUSRUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0973943
• LogD (pH = 7.4): 0.10708868
• Log P: 2.3111277
• Molar Refractivity: 120.5625 cm^3
• Polarizability: 41.58198 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -3.2
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3