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

• ChemBase编号: 504681
• 分子式: C28H31FN2O4
• 平均质量: 478.5551432
• 单一同位素质量: 478.2267857
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2ccc(cc2)F)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC2c2ccc(cc2)F)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H31FN2O4/c1-35-24-11-5-4-9-22(24)28(18-26(33)31(27(28)34)21-7-2-3-8-21)17-25(32)30-16-6-10-23(30)19-12-14-20(29)15-13-19/h4-5,9,11-15,21,23H,2-3,6-8,10,16-18H2,1H3
• InChIKey: CGKXICKEAISAPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493368
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7575157
• LogD (pH = 7.4): 3.7575157
• Log P: 3.7575157
• 摩尔折射率: 129.1472 cm^3
• 极化性: 50.03902 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.76
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5