1-(cyclohexylmethyl)-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione

• ChemBase ID: 320232
• Molecular Formular: C26H33N5O4
• Molecular Mass: 479.57132
• Monoisotopic Mass: 479.25325456
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2nonc2C)CC1)c1ccccc1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nonc1C)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H33N5O4/c1-19-24(28-35-27-19)30-14-12-29(13-15-30)22(32)16-26(21-10-6-3-7-11-21)17-23(33)31(25(26)34)18-20-8-4-2-5-9-20/h3,6-7,10-11,20H,2,4-5,8-9,12-18H2,1H3
• InChIKey: CGWBNGRMDFIOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
• Synonyms: 1-(cyclohexylmethyl)-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]-2-oxoethyl}-3-phenyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.605452
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3949413
• LogD (pH = 7.4): 2.3949416
• Log P: 2.3949416
• Molar Refractivity: 131.7998 cm^3
• Polarizability: 49.58832 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.0
• LOG S: -5.25
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 6