N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 749939
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: c1(C(=O)NC2CC3(OC2)CCNCC3)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C12H18N4O2/c17-11(10-1-4-14-16-10)15-9-7-12(18-8-9)2-5-13-6-3-12/h1,4,9,13H,2-3,5-8H2,(H,14,16)(H,15,17)
• InChIKey: GDCXXZLFPRQURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-pyrazole-3-carboxamide
• Synonyms: N-1-oxa-8-azaspiro[4.5]dec-3-yl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867771
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.012866
• LogD (pH = 7.4): -3.3139594
• Log P: -1.5742086
• Molar Refractivity: 67.0046 cm^3
• Polarizability: 25.515844 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.58
• LOG S: -0.99
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 2