3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 470293
• Molecular Formular: C24H35ClN4O3
• Molecular Mass: 463.0127
• Monoisotopic Mass: 462.23976868
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1[C@H](CN(CC1)C)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C[C@@H]1C(C)C)C)c1ccccc1Cl)C
• InChI: InChI=1S/C24H35ClN4O3/c1-17(2)20-16-27(5)11-13-28(20)21(30)14-24(18-8-6-7-9-19(18)25)15-22(31)29(23(24)32)12-10-26(3)4/h6-9,17,20H,10-16H2,1-5H3/t20-,24?/m1/s1
• InChIKey: KSMIVCAOHRIJQF-CGHJUBPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[(2S)-2-isopropyl-4-methyl-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.548916
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0607004
• LogD (pH = 7.4): 0.38715193
• Log P: 2.0016246
• Molar Refractivity: 126.519 cm^3
• Polarizability: 49.44059 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -1.35
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 5