8-(3-propyl-1H-pyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 512380
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C15H23N3O2/c1-2-4-13-12(11-16-17-13)14(19)18-8-6-15(7-9-18)5-3-10-20-15/h11H,2-10H2,1H3,(H,16,17)
• InChIKey: MLMRUXXLMNNGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-propyl-1H-pyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-(3-propyl-1H-pyrazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• Synonyms: 8-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1424993
• LogD (pH = 7.4): 1.1426108
• Log P: 1.1426492
• Molar Refractivity: 78.3427 cm^3
• Polarizability: 29.405563 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.15
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3