8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 721627
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: n1(ncc(c1)CN1CCC2(CN(C(=O)C2)CC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H25ClN4O/c1-2-24-15-20(11-19(24)26)6-8-23(9-7-20)13-16-12-22-25(14-16)18-5-3-4-17(21)10-18/h3-5,10,12,14H,2,6-9,11,13,15H2,1H3
• InChIKey: SGONLXBXQHLOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23365305
• LogD (pH = 7.4): 1.5404845
• Log P: 2.4012885
• Molar Refractivity: 105.0769 cm^3
• Polarizability: 40.799168 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.27
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4