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

• ChemBase编号: 396080
• 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)N1CC(c2c(F)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCC(C2)c2ccccc2F)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H31FN2O4/c1-35-22-10-6-7-20(15-22)28(17-26(33)31(27(28)34)21-8-2-3-9-21)16-25(32)30-14-13-19(18-30)23-11-4-5-12-24(23)29/h4-7,10-12,15,19,21H,2-3,8-9,13-14,16-18H2,1H3
• InChIKey: PJPXPEDEAUBUAB-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-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57511
• 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: 50.040714 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: -6.76
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5