2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase ID: 400355
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cn1nc(cc1N)C
• InChI: InChI=1S/C15H24N4O3/c1-11-9-13(16)19(17-11)10-14(21)18-6-4-15(5-7-18)12(20)3-2-8-22-15/h9,12,20H,2-8,10,16H2,1H3
• InChIKey: RNVGZJHTOLPOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• Synonyms: 9-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4511969
• LogD (pH = 7.4): -1.4286441
• Log P: -1.4283488
• Molar Refractivity: 93.0754 cm^3
• Polarizability: 31.413809 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -2.62
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 2