2-(2-methoxyethyl)-9-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 478336
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1c(noc1c1ccccc1)CN1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2noc(n2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-27-14-13-25-16-21(8-7-19(25)26)9-11-24(12-10-21)15-18-22-20(28-23-18)17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
• InChIKey: DQCJYIBOWBJKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-9-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-9-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-9-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7153682
• LogD (pH = 7.4): 1.985145
• Log P: 2.0962512
• Molar Refractivity: 118.0347 cm^3
• Polarizability: 41.62909 Å^3
• Polar Surface Area: 71.7 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: 2.41
• LOG S: -4.06
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6