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

• ChemBase ID: 556726
• Molecular Formular: C28H32ClN3O3
• Molecular Mass: 494.02498
• Monoisotopic Mass: 493.21321958
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1[C@H](CN(CC1)C)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C28H32ClN3O3/c1-30-15-16-31(24(19-30)20-9-3-2-4-10-20)25(33)17-28(22-13-7-8-14-23(22)29)18-26(34)32(27(28)35)21-11-5-6-12-21/h2-4,7-10,13-14,21,24H,5-6,11-12,15-19H2,1H3/t24-,28?/m1/s1
• InChIKey: RKFBOSOUJVKQGQ-RIBGEGAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2S)-4-methyl-2-phenyl-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.530184
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.289364
• LogD (pH = 7.4): 3.666556
• Log P: 3.8178518
• Molar Refractivity: 135.7815 cm^3
• Polarizability: 53.082348 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -4.16
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5