2-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase ID: 346872
• Molecular Formular: C17H25N5O4
• Molecular Mass: 363.4115
• Monoisotopic Mass: 363.19065431
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1nn(c(c1)C)CC(=O)NC
• InChI: InChI=1S/C17H25N5O4/c1-4-20-11-17(26-16(20)25)5-7-21(8-6-17)15(24)13-9-12(2)22(19-13)10-14(23)18-3/h9H,4-8,10-11H2,1-3H3,(H,18,23)
• InChIKey: LNYIQKLEKVNPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-5-methylpyrazol-1-yl)-N-methylacetamide
• Synonyms: 2-{3-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.622314 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.133161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.838733
• LogD (pH = 7.4): -0.83873004
• Log P: -0.83873
• Molar Refractivity: 105.4295 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -1.71
• LOG S: -1.7