3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 398794
• Molecular Formular: C25H37N3O4
• Molecular Mass: 443.57898
• Monoisotopic Mass: 443.27840668
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C(C)C)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)C(C)C)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C25H37N3O4/c1-18(2)10-11-28-23(30)17-25(24(28)31,20-6-8-21(32-5)9-7-20)16-22(29)27-14-12-26(13-15-27)19(3)4/h6-9,18-19H,10-17H2,1-5H3
• InChIKey: ZRFPHHLMJQLGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(4-isopropylpiperazin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-(4-isopropyl-1-piperazinyl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.60763
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20364043
• LogD (pH = 7.4): 1.8819584
• Log P: 2.3014948
• Molar Refractivity: 124.3335 cm^3
• Polarizability: 48.554676 Å^3
• Polar Surface Area: 70.16 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: 3.76
• LOG S: -3.5
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5