3-(2-methylphenyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 774587
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCOCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1cccnc1)(CC(=O)N1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C23H25N3O4/c1-17-5-2-3-7-19(17)23(13-20(27)25-9-11-30-12-10-25)14-21(28)26(22(23)29)16-18-6-4-8-24-15-18/h2-8,15H,9-14,16H2,1H3
• InChIKey: AYGWMVQTNRKEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9576887
• LogD (pH = 7.4): 1.0284652
• Log P: 1.0294671
• 摩尔折射率: 110.802 cm^3
• 极化性: 42.782864 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.15
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5