7-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 539438
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2CC3(COCC3)CCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H21N3O3/c21-16(19-8-1-5-17(12-19)6-10-22-13-17)15-4-3-14(23-15)11-20-9-2-7-18-20/h2-4,7,9H,1,5-6,8,10-13H2
• InChIKey: UWXFDCFYYYMWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88586336
• LogD (pH = 7.4): 0.88597995
• Log P: 0.88598144
• Molar Refractivity: 96.5202 cm^3
• Polarizability: 32.20773 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.46
• LOG S: -2.8
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3