3-(2-chlorophenyl)-3-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 369181
• 分子式: C25H26ClN3O5
• 平均质量: 483.94404
• 单一同位素质量: 483.15609863
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O5/c1-27-21(30)13-25(24(27)33,19-8-3-4-9-20(19)26)14-22(31)29-11-10-28(23(32)16-29)15-17-6-5-7-18(12-17)34-2/h3-9,12H,10-11,13-16H2,1-2H3
• InChIKey: NYGSQHBBGPONPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-3-(2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-3-{2-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.52919
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3454598
• LogD (pH = 7.4): 1.3454599
• Log P: 1.3454599
• 摩尔折射率: 125.8424 cm^3
• 极化性: 48.709457 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.87
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5