(2E)-3-(4-fluorophenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide

• ChemBase ID: 514643
• Molecular Formular: C27H33FN2O2
• Molecular Mass: 436.5615232
• Monoisotopic Mass: 436.25260653
• SMILES: C12(OC(CNC(=O)/C=C/c3ccc(F)cc3)CC2)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)F)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H33FN2O2/c28-24-11-8-23(9-12-24)10-13-26(31)29-21-25-14-15-27(32-25)16-19-30(20-17-27)18-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-13,25H,4,7,14-21H2,(H,29,31)/b13-10+
• InChIKey: AUXLPJOTFUKTLH-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-fluorophenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-fluorophenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(4-fluorophenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1139737
• LogD (pH = 7.4): 2.3188052
• Log P: 4.5223885
• Molar Refractivity: 127.5592 cm^3
• Polarizability: 48.920628 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -7.41
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8