1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 551241
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: n1cnn(c1)CCCC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H26N4O3/c1-22-14-4-3-11-23-16(14)6-9-19(10-7-16)15(21)5-2-8-20-13-17-12-18-20/h12-14H,2-11H2,1H3
• InChIKey: XHEFLPHMWSMDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 5-methoxy-9-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33804843
• LogD (pH = 7.4): -0.33780625
• Log P: -0.33780316
• Molar Refractivity: 97.9099 cm^3
• Polarizability: 33.223904 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.05
• LOG S: -2.9
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5