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

• ChemBase编号: 405166
• 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)N1C(c2ccc(cc2)F)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC1c1ccc(cc1)F)c1ccccc1OC
• InChI: InChI=1S/C26H29FN2O5/c1-33-15-14-29-24(31)17-26(25(29)32,20-6-3-4-8-22(20)34-2)16-23(30)28-13-5-7-21(28)18-9-11-19(27)12-10-18/h3-4,6,8-12,21H,5,7,13-17H2,1-2H3
• InChIKey: PCHNGKOIXFFQHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.503399
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3558383
• LogD (pH = 7.4): 2.3558383
• Log P: 2.3558383
• 摩尔折射率: 123.7775 cm^3
• 极化性: 47.807312 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.36
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6