9-(2-chloro-4-fluorobenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 545124
• Molecular Formular: C16H19ClFNO3
• Molecular Mass: 327.7783632
• Monoisotopic Mass: 327.10374937
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H19ClFNO3/c17-13-10-11(18)3-4-12(13)15(21)19-7-5-16(6-8-19)14(20)2-1-9-22-16/h3-4,10,14,20H,1-2,5-9H2
• InChIKey: YQWYFKWNGQNRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-chloro-4-fluorobenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(2-chloro-4-fluorobenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(2-chloro-4-fluorobenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6784021
• LogD (pH = 7.4): 1.6784021
• Log P: 1.6784022
• Molar Refractivity: 81.8196 cm^3
• Polarizability: 31.257975 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.87
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1