3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 618045
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: C1(=O)N(Cc2nn(cc2)CC)CC2(O1)CCNCC2
• Canonical SMILES: CCn1ccc(n1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C13H20N4O2/c1-2-17-8-3-11(15-17)9-16-10-13(19-12(16)18)4-6-14-7-5-13/h3,8,14H,2,4-7,9-10H2,1H3
• InChIKey: SRDGOPMBBVZDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[(1-ethylpyrazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1742182
• LogD (pH = 7.4): -2.236593
• Log P: 0.02296992
• Molar Refractivity: 81.7023 cm^3
• Polarizability: 27.467705 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -0.53
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3