9-(3-fluoropyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 519675
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: C(=O)(c1c(F)cncc1)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccncc1F)c1ccccc1
• InChI: InChI=1S/C22H26FN3O/c1-25-15-18(17-5-3-2-4-6-17)13-22(16-25)8-11-26(12-9-22)21(27)19-7-10-24-14-20(19)23/h2-7,10,14,18H,8-9,11-13,15-16H2,1H3
• InChIKey: ATGRXJVSQHOULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-fluoropyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 9-(3-fluoropyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 9-(3-fluoroisonicotinoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.0925 cm^3
• Polarizability: 39.916443 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8167497
• LogD (pH = 7.4): 0.56471723
• Log P: 2.531488

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -3.27