1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 843095
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(=O)NCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCNC(=O)C2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C22H27N3O5/c1-30-17-8-4-5-15(11-17)22(12-19(27)24-10-9-23-18(26)14-24)13-20(28)25(21(22)29)16-6-2-3-7-16/h4-5,8,11,16H,2-3,6-7,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: SXXFCBDHWDRHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• Synonyms: 1-cyclopentyl-3-(3-methoxyphenyl)-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.557987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14796786
• LogD (pH = 7.4): 0.14796762
• Log P: 0.14796789
• Molar Refractivity: 107.9415 cm^3
• Polarizability: 42.044357 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -2.57
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4