8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 503541
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)COC(=O)O2)CC(C)C
• InChI: InChI=1S/C17H25N3O4/c1-4-20-14(10-13(18-20)9-12(2)3)15(21)19-7-5-17(6-8-19)11-23-16(22)24-17/h10,12H,4-9,11H2,1-3H3
• InChIKey: JXZXXYNGJPJADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6700418
• LogD (pH = 7.4): 1.6701201
• Log P: 1.6701211
• Molar Refractivity: 99.2473 cm^3
• Polarizability: 33.833427 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.23
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4