ethyl 4-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate

• ChemBase ID: 410069
• Molecular Formular: C24H30FN3O5
• Molecular Mass: 459.5105032
• Monoisotopic Mass: 459.2169493
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(C(=O)OCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C24H30FN3O5/c1-2-33-23(32)27-12-10-26(11-13-27)20(29)15-24(17-6-5-7-18(25)14-17)16-21(30)28(22(24)31)19-8-3-4-9-19/h5-7,14,19H,2-4,8-13,15-16H2,1H3
• InChIKey: HGUSBZQSGBPGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.574831
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7752622
• LogD (pH = 7.4): 1.7752622
• Log P: 1.7752622
• Molar Refractivity: 117.5537 cm^3
• Polarizability: 45.455696 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.37
• LOG S: -5.98
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 4