9-(3-phenoxybenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 856692
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25NO4/c24-20-10-5-15-26-22(20)11-13-23(14-12-22)21(25)17-6-4-9-19(16-17)27-18-7-2-1-3-8-18/h1-4,6-9,16,20,24H,5,10-15H2
• InChIKey: MSPYQILTYZLWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-phenoxybenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(3-phenoxybenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(3-phenoxybenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.986241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4319427
• LogD (pH = 7.4): 2.4319427
• Log P: 2.4319427
• Molar Refractivity: 103.0392 cm^3
• Polarizability: 39.91566 Å^3
• Polar Surface Area: 59.0 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.11
• Polar Surface Area: 59.0 Å^2