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

• ChemBase编号: 556726
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[(2S)-4-methyl-2-phenyl-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.289364
• LogD (pH = 7.4): 3.666556
• Log P: 3.8178518
• 摩尔折射率: 135.7815 cm^3
• 极化性: 53.082348 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.16
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5