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

• ChemBase编号: 316572
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCOCC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCOCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C22H28N2O4/c1-16-6-2-5-9-18(16)22(14-19(25)23-10-12-28-13-11-23)15-20(26)24(21(22)27)17-7-3-4-8-17/h2,5-6,9,17H,3-4,7-8,10-15H2,1H3
• InChIKey: UNRSSXZQHLVJDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8773682
• LogD (pH = 7.4): 1.8773683
• Log P: 1.8773683
• 摩尔折射率: 104.7595 cm^3
• 极化性: 40.728645 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.55
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4