3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 526674
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)CCc2ccccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(C2)C(=O)CCc2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C28H32N2O5/c1-29-25(32)17-28(27(29)34,22-12-6-7-13-24(22)35-2)18-26(33)30-16-8-11-21(19-30)23(31)15-14-20-9-4-3-5-10-20/h3-7,9-10,12-13,21H,8,11,14-19H2,1-2H3
• InChIKey: IAAHZZQZSKXUND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.518993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9076262
• LogD (pH = 7.4): 2.9076264
• Log P: 2.9076264
• 摩尔折射率: 131.7957 cm^3
• 极化性: 51.173256 Å^3
• 极化表面积: 83.99 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: 3.11
• LOG S: -5.38
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7