9-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 545821
• Molecular Formular: C21H23FN2O3
• Molecular Mass: 370.4173232
• Monoisotopic Mass: 370.16927083
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H23FN2O3/c22-17-4-1-3-15(13-17)18-7-6-16(14-23-18)20(26)24-10-8-21(9-11-24)19(25)5-2-12-27-21/h1,3-4,6-7,13-14,19,25H,2,5,8-12H2
• InChIKey: ASFKTBVWVLFTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.98
• Polar Surface Area: 62.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.986241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.888751
• LogD (pH = 7.4): 1.889748
• Log P: 1.8897607
• Molar Refractivity: 99.6221 cm^3
• Polarizability: 39.298172 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2