3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 329130
• 分子式: C26H29FN2O5
• 平均质量: 468.5172632
• 单一同位素质量: 468.20605026
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(C1)c1ccc(cc1)F)c1ccccc1OC
• InChI: InChI=1S/C26H29FN2O5/c1-33-14-13-29-24(31)16-26(25(29)32,21-5-3-4-6-22(21)34-2)15-23(30)28-12-11-19(17-28)18-7-9-20(27)10-8-18/h3-10,19H,11-17H2,1-2H3
• InChIKey: IQNJAGIYIBTSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.18
• 极化表面积: 76.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.50341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0703747
• LogD (pH = 7.4): 2.070375
• Log P: 2.070375
• 摩尔折射率: 124.0613 cm^3
• 极化性: 47.8093 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8