2-(2-hydroxyethyl)-8-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 327745
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(ncc(c1)CN1CC2(CN(C(=O)CC2)CCO)CCC1)c1cc(ccc1)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cnn(c2)c2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C22H30N4O2/c1-18-4-2-5-20(12-18)26-15-19(13-23-26)14-24-9-3-7-22(16-24)8-6-21(28)25(17-22)10-11-27/h2,4-5,12-13,15,27H,3,6-11,14,16-17H2,1H3
• InChIKey: YENDNOAVICXICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8309539
• LogD (pH = 7.4): 0.94197327
• Log P: 1.8642312
• Molar Refractivity: 111.304 cm^3
• Polarizability: 43.162334 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.53
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5