3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 370054
• Molecular Formular: C23H29ClN2O4
• Molecular Mass: 432.94036
• Monoisotopic Mass: 432.1815851
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1c(Cl)cccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C23H29ClN2O4/c1-15-13-25(14-16(2)30-15)20(27)11-23(18-9-5-6-10-19(18)24)12-21(28)26(22(23)29)17-7-3-4-8-17/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3/t15-,16+,23?
• InChIKey: VEBBSYIRMWLFLL-QSVWGWLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.530195
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8011415
• LogD (pH = 7.4): 2.8011415
• Log P: 2.8011415
• Molar Refractivity: 113.3607 cm^3
• Polarizability: 44.54085 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -5.16
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4