4-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 634932
• Molecular Formular: C19H25F4N3O
• Molecular Mass: 387.4149128
• Monoisotopic Mass: 387.19337532
• SMILES: c1(C(F)(F)F)c(CN2CC3(N(CC2)C)CCN(C(=O)CC3)C)cccc1F
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C19H25F4N3O/c1-24-9-8-18(7-6-16(24)27)13-26(11-10-25(18)2)12-14-4-3-5-15(20)17(14)19(21,22)23/h3-5H,6-13H2,1-2H3
• InChIKey: WIEYUJCTTXFYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[3-fluoro-2-(trifluoromethyl)benzyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.73817617
• LogD (pH = 7.4): 0.9626483
• Log P: 2.2983499
• Molar Refractivity: 96.4517 cm^3
• Polarizability: 36.000492 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.67
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3