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

• ChemBase编号: 316654
• 分子式: C28H31FN2O4
• 平均质量: 478.5551432
• 单一同位素质量: 478.2267857
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N1CC(c2c(F)cccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCC(C2)c2ccccc2F)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H31FN2O4/c1-35-22-12-10-20(11-13-22)28(17-26(33)31(27(28)34)21-6-2-3-7-21)16-25(32)30-15-14-19(18-30)23-8-4-5-9-24(23)29/h4-5,8-13,19,21H,2-3,6-7,14-18H2,1H3
• InChIKey: DUHZTVBCJBSLKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578045
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.472052
• LogD (pH = 7.4): 3.4720523
• Log P: 3.4720523
• 摩尔折射率: 129.431 cm^3
• 极化性: 50.040684 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: -6.77
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5