1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 551310
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCc1cn[nH]c1
• InChI: InChI=1S/C22H36N4O/c27-21(8-7-20-15-23-24-16-20)26-14-11-22(18-26)10-4-12-25(17-22)13-9-19-5-2-1-3-6-19/h15-16,19H,1-14,17-18H2,(H,23,24)
• InChIKey: SOSWPMBDZRBATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• Synonyms: 7-(2-cyclohexylethyl)-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4060666
• LogD (pH = 7.4): 0.6772163
• Log P: 3.0288367
• Molar Refractivity: 110.4742 cm^3
• Polarizability: 42.67423 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.96
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6