1-methyl-9-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 511723
• Molecular Formular: C18H22F3N3O2
• Molecular Mass: 369.3813896
• Monoisotopic Mass: 369.16641162
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-23-10-7-22-16(26)17(23)5-8-24(9-6-17)15(25)12-13-3-2-4-14(11-13)18(19,20)21/h2-4,11H,5-10,12H2,1H3,(H,22,26)
• InChIKey: PPTWGZMOSFYUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1-methyl-9-{[3-(trifluoromethyl)phenyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1667776
• LogD (pH = 7.4): 1.0191197
• Log P: 1.1073972
• Molar Refractivity: 91.2803 cm^3
• Polarizability: 34.185375 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2