1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 526349
• Molecular Formular: C23H33N5
• Molecular Mass: 379.54162
• Monoisotopic Mass: 379.27359608
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C2(CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C23H33N5/c1-2-7-19(8-3-1)22-20(17-25-26-22)18-28-14-6-10-23(28)11-15-27(16-12-23)21-9-4-5-13-24-21/h4-5,9,13,17,19H,1-3,6-8,10-12,14-16,18H2,(H,25,26)
• InChIKey: UXUMOOUAPGDKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-8-(2-pyridinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11419086
• LogD (pH = 7.4): 2.323411
• Log P: 4.0879765
• Molar Refractivity: 115.6186 cm^3
• Polarizability: 43.860416 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.32
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4