1-cyclopropyl-3-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 319905
• 分子式: C28H31FN2O5
• 平均质量: 494.5545432
• 单一同位素质量: 494.22170032
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(COc2c(F)cccc2)CCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCC(C2)COc2ccccc2F)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C28H31FN2O5/c1-35-22-12-8-20(9-13-22)28(16-26(33)31(27(28)34)21-10-11-21)15-25(32)30-14-4-5-19(17-30)18-36-24-7-3-2-6-23(24)29/h2-3,6-9,12-13,19,21H,4-5,10-11,14-18H2,1H3
• InChIKey: GYYFMXBIJOYIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-(2-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.832709
• LogD (pH = 7.4): 2.8327093
• Log P: 2.8327093
• 摩尔折射率: 130.8248 cm^3
• 极化性: 50.74575 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -6.05
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7