3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 371711
• 分子式: C27H25FN2O3S
• 平均质量: 476.5624032
• 单一同位素质量: 476.15699189
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C27H25FN2O3S/c28-22-10-8-19(9-11-22)20-12-13-29(17-20)24(31)15-27(21-5-2-1-3-6-21)16-25(32)30(26(27)33)18-23-7-4-14-34-23/h1-11,14,20H,12-13,15-18H2
• InChIKey: VAGBCYIALIKFKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55969
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9123762
• LogD (pH = 7.4): 3.9123762
• Log P: 3.9123762
• 摩尔折射率: 128.0571 cm^3
• 极化性: 49.131866 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: 4.08
• LOG S: -6.97
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6