1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 791676
• Molecular Formular: C24H29N5
• Molecular Mass: 387.52056
• Monoisotopic Mass: 387.24229595
• SMILES: n1(ncc(c1)CN1C2(CCN(c3ncccc3)CC2)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C24H29N5/c1-20-7-2-3-8-22(20)29-19-21(17-26-29)18-28-14-6-10-24(28)11-15-27(16-12-24)23-9-4-5-13-25-23/h2-5,7-9,13,17,19H,6,10-12,14-16,18H2,1H3
• InChIKey: MDBMYIXRHOUWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22674574
• LogD (pH = 7.4): 2.4831436
• Log P: 4.13816
• Molar Refractivity: 119.5404 cm^3
• Polarizability: 45.684242 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: 3.68
• LOG S: -4.16
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4