ethyl 1-{2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-2-carboxylate

• ChemBase ID: 404770
• Molecular Formular: C26H34N2O6
• Molecular Mass: 470.55796
• Monoisotopic Mass: 470.24168682
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(C(=O)OCC)CCCC1)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1OC
• InChI: InChI=1S/C26H34N2O6/c1-3-34-24(31)20-13-8-9-15-27(20)22(29)16-26(19-12-6-7-14-21(19)33-2)17-23(30)28(25(26)32)18-10-4-5-11-18/h6-7,12,14,18,20H,3-5,8-11,13,15-17H2,1-2H3
• InChIKey: RJPJKRBIPJHUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-2-carboxylate
• Synonyms: ethyl 1-{[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.493368
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4677837
• LogD (pH = 7.4): 2.467784
• Log P: 2.467784
• Molar Refractivity: 124.5966 cm^3
• Polarizability: 48.94916 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.68
• LOG S: -5.07
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 5