8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 585974
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(nnc(o1)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)c1occc1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2nnc(o2)c2ccco2)CCC1=O)C
• InChI: InChI=1S/C21H30N4O3/c1-16(2)7-11-25-15-21(9-6-19(25)26)8-4-10-24(14-21)13-18-22-23-20(28-18)17-5-3-12-27-17/h3,5,12,16H,4,6-11,13-15H2,1-2H3
• InChIKey: LYZOAEBUHFAJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11532954
• LogD (pH = 7.4): 1.4412799
• Log P: 1.7056346
• Molar Refractivity: 117.7761 cm^3
• Polarizability: 41.511208 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.87
• LOG S: -3.62
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 6