2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 638463
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC2(CC1)CCNCC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(C1)CCNCC2)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-24-17-3-4-18(23-11-2-8-21-23)16(13-17)14-22-12-7-19(15-22)5-9-20-10-6-19/h2-4,8,11,13,20H,5-7,9-10,12,14-15H2,1H3
• InChIKey: XLRHFVYDEBOOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7200794
• LogD (pH = 7.4): -2.847567
• Log P: 1.8516167
• Molar Refractivity: 97.0665 cm^3
• Polarizability: 38.105366 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -2.25
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4