3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 387084
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2c(ccc(c2)C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1cc(C)ccc1C)c1ccccc1OC
• InChI: InChI=1S/C28H35N3O5/c1-20-9-10-21(2)23(17-20)29-11-13-30(14-12-29)25(32)18-28(22-7-5-6-8-24(22)36-4)19-26(33)31(27(28)34)15-16-35-3/h5-10,17H,11-16,18-19H2,1-4H3
• InChIKey: MTHXTTAWLXSFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2,5-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.50341
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7802062
• LogD (pH = 7.4): 2.78808
• Log P: 2.7881813
• 摩尔折射率: 138.3683 cm^3
• 极化性: 52.785503 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.5
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6