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

• ChemBase ID: 704499
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1(c(ccn1)CN1CC2(CC1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCC2(CC1)CCN(C2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H24N4/c1-2-4-16(5-3-1)22-17(6-10-20-22)14-21-13-9-18(15-21)7-11-19-12-8-18/h1-6,10,19H,7-9,11-15H2
• InChIKey: JXBPCWVPDYOQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenyl-1H-pyrazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(2-phenylpyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[(1-phenyl-1H-pyrazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 90.4808 cm^3
• Polarizability: 35.61729 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.392118
• LogD (pH = 7.4): -2.2430773
• Log P: 1.9292891

供应商提供(Chembridge)

• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -2.1