1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one

• ChemBase ID: 595972
• Molecular Formular: C20H28F3N3O2
• Molecular Mass: 399.4504296
• Monoisotopic Mass: 399.21336181
• SMILES: C12(N(CCN(C2)CCC(F)(F)F)C)CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)COc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C20H28F3N3O2/c1-24-13-14-25(10-9-20(21,22)23)16-19(24)7-11-26(12-8-19)18(27)15-28-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
• InChIKey: QVPMKZNBOYFYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
• Synonyms: 1-methyl-9-(phenoxyacetyl)-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.585442
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3615159
• LogD (pH = 7.4): 0.40005812
• Log P: 1.6547297
• Molar Refractivity: 101.5141 cm^3
• Polarizability: 38.79971 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -4.06
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5