1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 497240
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c1(c(nn(c1)CC)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCCC21CCN(CC2)c1cccc(n1)C
• InChI: InChI=1S/C21H31N5/c1-4-26-16-19(18(3)23-26)15-25-12-6-9-21(25)10-13-24(14-11-21)20-8-5-7-17(2)22-20/h5,7-8,16H,4,6,9-15H2,1-3H3
• InChIKey: FFQJDEVWOVGFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0315309
• LogD (pH = 7.4): 0.6780709
• Log P: 2.5863285
• Molar Refractivity: 118.9725 cm^3
• Polarizability: 40.746372 Å^3
• Polar Surface Area: 37.19 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: 2.72
• LOG S: -3.09
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4