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

• ChemBase ID: 526351
• Molecular Formular: C25H31FN2O2
• Molecular Mass: 410.5242432
• Monoisotopic Mass: 410.23695646
• SMILES: C(=O)(NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C25H31FN2O2/c26-22-10-8-21(9-11-22)24(29)27-19-23-12-13-25(30-23)14-17-28(18-15-25)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,23H,4,7,12-19H2,(H,27,29)
• InChIKey: OUKMGQJUZIWFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60871655
• LogD (pH = 7.4): 1.8135477
• Log P: 4.017131
• Molar Refractivity: 117.8135 cm^3
• Polarizability: 45.18679 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -6.54
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7