2-(8-fluoroquinoline-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 531230
• Molecular Formular: C26H28FN3O
• Molecular Mass: 417.5184232
• Monoisotopic Mass: 417.22164075
• SMILES: n1c(C(=O)N2CC3(CN(CCc4ccccc4)CCC3)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C26H28FN3O/c27-22-9-4-8-21-10-11-23(28-24(21)22)25(31)30-17-14-26(19-30)13-5-15-29(18-26)16-12-20-6-2-1-3-7-20/h1-4,6-11H,5,12-19H2
• InChIKey: NPHXOGRUXGHQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-fluoroquinoline-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(8-fluoroquinoline-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 8-fluoro-2-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2412108
• LogD (pH = 7.4): 2.7477853
• Log P: 4.5183616
• Molar Refractivity: 120.8447 cm^3
• Polarizability: 47.45079 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -5.69
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4