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

• ChemBase编号: 444211
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)Cc2ccccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H34N2O5/c1-21-9-6-7-13-24(21)29(19-27(34)31(28(29)35)15-16-36-2)18-26(33)30-14-8-12-23(20-30)25(32)17-22-10-4-3-5-11-22/h3-7,9-11,13,23H,8,12,14-20H2,1-2H3
• InChIKey: MQZYZXRDFOGQOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.395663
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0871747
• LogD (pH = 7.4): 3.087175
• Log P: 3.087175
• 摩尔折射率: 136.8162 cm^3
• 极化性: 52.95181 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: 3.36
• LOG S: -4.66
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8