3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 821795
• 分子式: C26H29FN2O4
• 平均质量: 452.5178632
• 单一同位素质量: 452.21113564
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(c2c(F)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(C1)c1ccccc1F)c1ccccc1C
• InChI: InChI=1S/C26H29FN2O4/c1-18-7-3-5-9-21(18)26(16-24(31)29(25(26)32)13-14-33-2)15-23(30)28-12-11-19(17-28)20-8-4-6-10-22(20)27/h3-10,19H,11-17H2,1-2H3
• InChIKey: JVQDBDUWPRSUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.579659
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7414675
• LogD (pH = 7.4): 2.7414675
• Log P: 2.7414675
• 摩尔折射率: 122.6393 cm^3
• 极化性: 47.030663 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.18
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6