3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 475001
• 分子式: C25H29FN4O5
• 平均质量: 484.5199632
• 单一同位素质量: 484.21219827
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)c1nccn1C)c1ccccc1F
• InChI: InChI=1S/C25H29FN4O5/c1-28-11-9-27-23(28)22(33)17-6-5-10-29(16-17)20(31)14-25(18-7-3-4-8-19(18)26)15-21(32)30(24(25)34)12-13-35-2/h3-4,7-9,11,17H,5-6,10,12-16H2,1-2H3
• InChIKey: JZRTXWXWUSIQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.693555
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7732888
• LogD (pH = 7.4): 0.78927165
• Log P: 0.78948
• 摩尔折射率: 124.8642 cm^3
• 极化性: 47.690582 Å^3
• 极化表面积: 101.81 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: 7
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.94
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 7