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

• ChemBase编号: 327660
• 分子式: C22H27FN2O5
• 平均质量: 418.4585832
• 单一同位素质量: 418.19040019
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)C)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)C)c1ccccc1F
• InChI: InChI=1S/C22H27FN2O5/c1-15(26)16-6-5-9-24(14-16)19(27)12-22(17-7-3-4-8-18(17)23)13-20(28)25(21(22)29)10-11-30-2/h3-4,7-8,16H,5-6,9-14H2,1-2H3
• InChIKey: HXMSPFDCRGEBNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.422098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88211536
• LogD (pH = 7.4): 0.88211554
• Log P: 0.88211554
• 摩尔折射率: 107.2695 cm^3
• 极化性: 41.35329 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.28
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6