3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 372062
• 分子式: C21H25ClN2O4
• 平均质量: 404.8872
• 单一同位素质量: 404.15028497
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C2CC(C1)CC2)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CC2)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O4/c1-28-9-8-23-18(25)11-21(20(23)27,16-4-2-3-5-17(16)22)12-19(26)24-13-14-6-7-15(24)10-14/h2-5,14-15H,6-13H2,1H3
• InChIKey: YAOZRKGACGZJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.54024
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5863875
• LogD (pH = 7.4): 1.5863878
• Log P: 1.5863878
• 摩尔折射率: 104.6311 cm^3
• 极化性: 40.874886 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.64
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5