3-(2-chlorophenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 351493
• 分子式: C24H25ClN2O4
• 平均质量: 440.9193
• 单一同位素质量: 440.15028497
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-26-21(28)14-24(23(26)30,17-9-4-5-10-18(17)25)15-22(29)27-13-7-11-19(27)16-8-3-6-12-20(16)31-2/h3-6,8-10,12,19H,7,11,13-15H2,1-2H3
• InChIKey: XGWBIGBGJWSESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-3-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.589417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8641565
• LogD (pH = 7.4): 2.8641565
• Log P: 2.8641565
• 摩尔折射率: 117.3224 cm^3
• 极化性: 45.616756 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.49
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4