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

• ChemBase编号: 357654
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(COC)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1COC)c1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O6/c1-29-12-11-25-21(27)15-23(22(25)28,17-7-6-9-19(13-17)31-3)14-20(26)24-10-5-4-8-18(24)16-30-2/h6-7,9,13,18H,4-5,8,10-12,14-16H2,1-3H3
• InChIKey: DVNWOGFIVZWSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.585173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.88625616
• LogD (pH = 7.4): 0.8862564
• Log P: 0.8862564
• 摩尔折射率: 114.593 cm^3
• 极化性: 44.77773 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.35
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6