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

• ChemBase编号: 481840
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(CC)CCCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1CC)c1ccccc1F
• InChI: InChI=1S/C22H29FN2O4/c1-3-16-8-6-7-11-24(16)19(26)14-22(17-9-4-5-10-18(17)23)15-20(27)25(21(22)28)12-13-29-2/h4-5,9-10,16H,3,6-8,11-15H2,1-2H3
• InChIKey: YXAWNALQSURKRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.49333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.112935
• LogD (pH = 7.4): 2.1129355
• Log P: 2.1129355
• 摩尔折射率: 106.5753 cm^3
• 极化性: 41.23057 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.02
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5