3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 441281
• 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)N1C[C@@H](O[C@@H](C1)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1C[C@H](C)O[C@@H](C1)C)c1ccccc1OC
• InChI: InChI=1S/C22H30N2O6/c1-15-13-23(14-16(2)30-15)19(25)11-22(17-7-5-6-8-18(17)29-4)12-20(26)24(21(22)27)9-10-28-3/h5-8,15-16H,9-14H2,1-4H3/t15-,16+,22?
• InChIKey: MXJWJGAFCOOFAJ-XVQYUUQNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)-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): 0.63774806
• LogD (pH = 7.4): 0.6377483
• Log P: 0.6377483
• 摩尔折射率: 109.6494 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.96
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5