8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 687514
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1([nH]nc(c1)CN1CC2(CN(C(=O)CC2)CCOC)CCC1)C(C)(C)C
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2n[nH]c(c2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C20H34N4O2/c1-19(2,3)17-12-16(21-22-17)13-23-9-5-7-20(14-23)8-6-18(25)24(15-20)10-11-26-4/h12H,5-11,13-15H2,1-4H3,(H,21,22)
• InChIKey: KSHMRMPWRHBXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06524233
• LogD (pH = 7.4): 1.4930047
• Log P: 1.7588311
• Molar Refractivity: 104.3609 cm^3
• Polarizability: 40.33101 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.45
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6