1-[2-(dimethylamino)ethyl]-3-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 421519
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(c2ccc(cc2)F)CC1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCC(C1)c1ccc(cc1)F)c1ccccc1C)C
• InChI: InChI=1S/C27H32FN3O3/c1-19-6-4-5-7-23(19)27(17-25(33)31(26(27)34)15-14-29(2)3)16-24(32)30-13-12-21(18-30)20-8-10-22(28)11-9-20/h4-11,21H,12-18H2,1-3H3
• InChIKey: UMBMGYXSRFXLJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.588352
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08828659
• LogD (pH = 7.4): 1.6585695
• Log P: 2.8070877
• 摩尔折射率: 129.6149 cm^3
• 极化性: 49.685127 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.87
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6