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

• ChemBase编号: 401610
• 分子式: C30H29FN2O3
• 平均质量: 484.5612632
• 单一同位素质量: 484.21622102
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(c2c(F)cccc2)CC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C30H29FN2O3/c1-21-9-5-7-13-25(21)30(18-28(35)33(29(30)36)19-22-10-3-2-4-11-22)17-27(34)32-16-15-23(20-32)24-12-6-8-14-26(24)31/h2-14,23H,15-20H2,1H3
• InChIKey: JSSSWDFGBUDVQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.512916
• LogD (pH = 7.4): 4.512916
• Log P: 4.512916
• 摩尔折射率: 136.2084 cm^3
• 极化性: 52.215446 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -6.93
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6