1-[2-(dimethylamino)ethyl]-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 536542
• 分子式: C26H32N4O6
• 平均质量: 496.55548
• 单一同位素质量: 496.23218476
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(C(=O)c2occc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)C(=O)c2ccco2)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C26H32N4O6/c1-27(2)9-14-30-23(32)18-26(25(30)34,19-6-4-7-20(16-19)35-3)17-22(31)28-10-12-29(13-11-28)24(33)21-8-5-15-36-21/h4-8,15-16H,9-14,17-18H2,1-3H3
• InChIKey: ACNYHRPSIJSCAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8182204
• LogD (pH = 7.4): -1.0713644
• Log P: 0.07715373
• 摩尔折射率: 132.0956 cm^3
• 极化性: 50.557816 Å^3
• 极化表面积: 103.61 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: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.32
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 6