9-(2-fluorobenzoyl)-1-methyl-4-[(2E)-2-methylpent-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 423687
• Molecular Formular: C22H32FN3O
• Molecular Mass: 373.5073832
• Monoisotopic Mass: 373.25294088
• SMILES: C(=O)(c1c(F)cccc1)N1CCC2(N(CCN(C2)C/C(=C/CC)/C)C)CC1
• Canonical SMILES: CC/C=C(/CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccccc1F)C)\C
• InChI: InChI=1S/C22H32FN3O/c1-4-7-18(2)16-25-15-14-24(3)22(17-25)10-12-26(13-11-22)21(27)19-8-5-6-9-20(19)23/h5-9H,4,10-17H2,1-3H3/b18-7+
• InChIKey: CUAKGJKTFFKAQV-CNHKJKLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-fluorobenzoyl)-1-methyl-4-[(2E)-2-methylpent-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-(2-fluorobenzoyl)-1-methyl-4-[(2E)-2-methylpent-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-(2-fluorobenzoyl)-1-methyl-4-[(2E)-2-methylpent-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Log P: 3.0174494
• Molar Refractivity: 110.2562 cm^3
• Polarizability: 41.78774 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19121008
• LogD (pH = 7.4): 1.4011749

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -4.04
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0