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

• ChemBase编号: 569657
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1nccn1C)c1ccccc1C
• InChI: InChI=1S/C25H32N4O4/c1-18-8-4-5-9-19(18)25(17-22(31)29(24(25)32)14-15-33-3)16-21(30)28-12-7-6-10-20(28)23-26-11-13-27(23)2/h4-5,8-9,11,13,20H,6-7,10,12,14-17H2,1-3H3
• InChIKey: QOSIOYOSYCPMMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.579647
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1521813
• LogD (pH = 7.4): 1.6444547
• Log P: 1.6593593
• 摩尔折射率: 123.9937 cm^3
• 极化性: 47.788677 Å^3
• 极化表面积: 84.74 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: 1.42
• LOG S: -4.0
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6