3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase ID: 403208
• Molecular Formular: C24H29F3N2O3
• Molecular Mass: 450.4938696
• Monoisotopic Mass: 450.21302746
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C[C@H]2[C@H](CC1)CCCC2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CC[C@H]2[C@H](C1)CCCC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O3/c1-2-29-21(31)14-23(22(29)32,18-8-5-9-19(12-18)24(25,26)27)13-20(30)28-11-10-16-6-3-4-7-17(16)15-28/h5,8-9,12,16-17H,2-4,6-7,10-11,13-15H2,1H3/t16-,17-,23?/m0/s1
• InChIKey: ZQWYOFVRJQZFIC-UYHNVOLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• Synonyms: 1-ethyl-3-{2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.609669
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.390171
• LogD (pH = 7.4): 3.3901713
• Log P: 3.3901713
• Molar Refractivity: 113.5149 cm^3
• Polarizability: 43.022465 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.22
• LOG S: -6.55
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3