3-(2-{4-azatricyclo[4.3.1.13,8]undecan-4-yl}-2-oxoethyl)-1-ethyl-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 342938
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C2CC3CC(C1)CC(C2)C3)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC3CC1CC(C2)C3)c1ccccc1C
• InChI: InChI=1S/C25H32N2O3/c1-3-26-22(28)13-25(24(26)30,21-7-5-4-6-16(21)2)14-23(29)27-15-19-9-17-8-18(10-19)12-20(27)11-17/h4-7,17-20H,3,8-15H2,1-2H3
• InChIKey: UMEVMFDWEAZAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-2-oxoethyl)-1-ethyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-2-oxoethyl)-1-ethyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-azatricyclo[4.3.1.1~3,8~]undec-4-yl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.601587
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.898996
• LogD (pH = 7.4): 2.8989975
• Log P: 2.8989975
• 摩尔折射率: 115.0696 cm^3
• 极化性: 44.814537 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.58
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3