ethyl 1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-2-carboxylate

• ChemBase ID: 558882
• Molecular Formular: C24H27F3N2O5
• Molecular Mass: 480.4767896
• Monoisotopic Mass: 480.18720663
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(C(=O)OCC)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O5/c1-2-34-21(32)18-8-3-4-11-28(18)19(30)13-23(14-20(31)29(22(23)33)17-9-10-17)15-6-5-7-16(12-15)24(25,26)27/h5-7,12,17-18H,2-4,8-11,13-14H2,1H3
• InChIKey: DXFZATXYXWGRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-2-carboxylate
• Synonyms: ethyl 1-({1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.577625
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.614166
• LogD (pH = 7.4): 2.6141663
• Log P: 2.6141663
• Molar Refractivity: 114.9051 cm^3
• Polarizability: 43.92823 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -5.92
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5