3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 431888
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(CC)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1CC)c1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O5/c1-4-18-9-5-6-11-24(18)20(26)15-23(17-8-7-10-19(14-17)30-3)16-21(27)25(22(23)28)12-13-29-2/h7-8,10,14,18H,4-6,9,11-13,15-16H2,1-3H3
• InChIKey: OPTQECLEVFDSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.585175
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8125619
• LogD (pH = 7.4): 1.8125622
• Log P: 1.8125622
• 摩尔折射率: 112.8221 cm^3
• 极化性: 44.058765 Å^3
• 极化表面积: 76.15 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: 2.53
• LOG S: -3.64
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5