8-(2-phenoxybenzoyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 496138
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C(=O)(c1c(Oc2ccccc2)cccc1)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c24-19(23-13-6-11-21(12-14-23)15-22-20(25)27-21)17-9-4-5-10-18(17)26-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,22,25)
• InChIKey: CMYRFJLQQNJEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-phenoxybenzoyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(2-phenoxybenzoyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(2-phenoxybenzoyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.55425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6904473
• LogD (pH = 7.4): 2.6904447
• Log P: 2.6904473
• Molar Refractivity: 100.185 cm^3
• Polarizability: 38.676025 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.13
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3