3-(3-fluorophenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 394545
• Molecular Formular: C28H30FN3O2
• Molecular Mass: 459.5551032
• Monoisotopic Mass: 459.23220544
• SMILES: C(=O)(c1cc(c2cc(F)ccc2)ccc1)NCC1OC2(CCN(Cc3ccncc3)CC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C28H30FN3O2/c29-25-6-2-4-23(18-25)22-3-1-5-24(17-22)27(33)31-19-26-7-10-28(34-26)11-15-32(16-12-28)20-21-8-13-30-14-9-21/h1-6,8-9,13-14,17-18,26H,7,10-12,15-16,19-20H2,(H,31,33)
• InChIKey: XVHKJUZSCIPYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 3'-fluoro-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.036123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7429925
• LogD (pH = 7.4): 2.4903965
• Log P: 3.713454
• Molar Refractivity: 131.4368 cm^3
• Polarizability: 51.628674 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -6.88
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6