1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 324637
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(c2cc(ccc2)C)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1cccc(c1)C)c1ccccc1OC
• InChI: InChI=1S/C28H34N2O5/c1-20-8-6-9-21(16-20)22-10-7-13-29(19-22)25(31)17-28(23-11-4-5-12-24(23)35-3)18-26(32)30(27(28)33)14-15-34-2/h4-6,8-9,11-12,16,22H,7,10,13-15,17-19H2,1-3H3
• InChIKey: NUIQHDUYBUPUSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.50341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8856628
• LogD (pH = 7.4): 2.885663
• Log P: 2.885663
• 摩尔折射率: 133.4871 cm^3
• 极化性: 51.713184 Å^3
• 极化表面积: 76.15 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: 3.54
• LOG S: -5.77
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6