1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 326850
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(OC)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)OC)c1ccccc1OC
• InChI: InChI=1S/C22H30N2O6/c1-28-12-11-24-20(26)14-22(21(24)27,17-8-4-5-9-18(17)30-3)13-19(25)23-10-6-7-16(15-23)29-2/h4-5,8-9,16H,6-7,10-15H2,1-3H3
• InChIKey: POSOAJKILKXAEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.50341
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4416876
• LogD (pH = 7.4): 0.44168773
• Log P: 0.44168773
• 摩尔折射率: 109.992 cm^3
• 极化性: 42.944935 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.56
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5