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

• ChemBase编号: 367481
• 分子式: C26H30ClN3O4
• 平均质量: 483.9871
• 单一同位素质量: 483.19248414
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1[C@H](CN(CC1)C)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C[C@@H]1c1ccccc1)C)c1ccccc1Cl
• InChI: InChI=1S/C26H30ClN3O4/c1-28-12-13-29(22(18-28)19-8-4-3-5-9-19)23(31)16-26(20-10-6-7-11-21(20)27)17-24(32)30(25(26)33)14-15-34-2/h3-11,22H,12-18H2,1-2H3/t22-,26?/m1/s1
• InChIKey: UITRERCOFFUSFR-FPSALIRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.540232
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88768667
• LogD (pH = 7.4): 2.2648785
• Log P: 2.4161744
• 摩尔折射率: 130.4118 cm^3
• 极化性: 50.83546 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.73
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6