3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 475142
• 分子式: C28H31FN2O5
• 平均质量: 494.5545432
• 单一同位素质量: 494.22170032
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)Cc2ccccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)Cc1ccccc1)c1ccccc1F
• InChI: InChI=1S/C28H31FN2O5/c1-36-15-14-31-26(34)18-28(27(31)35,22-11-5-6-12-23(22)29)17-25(33)30-13-7-10-21(19-30)24(32)16-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-19H2,1H3
• InChIKey: MIYOJVLGUYSIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-oxo-2-[3-(phenylacetyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.3956
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7164552
• LogD (pH = 7.4): 2.7164555
• Log P: 2.7164555
• 摩尔折射率: 131.9914 cm^3
• 极化性: 50.880276 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.27
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8