2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 331514
• 分子式: C28H33FN2O5
• 平均质量: 496.5704232
• 单一同位素质量: 496.23735039
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(Cc1cc(c(cc1)OC)OC)C)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F)C
• InChI: InChI=1S/C28H33FN2O5/c1-30(18-19-13-14-23(35-2)24(15-19)36-3)25(32)16-28(21-11-7-8-12-22(21)29)17-26(33)31(27(28)34)20-9-5-4-6-10-20/h7-8,11-15,20H,4-6,9-10,16-18H2,1-3H3
• InChIKey: LSFLHGQBFGLWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(3,4-dimethoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5788486
• LogD (pH = 7.4): 3.5788486
• Log P: 3.5788486
• 摩尔折射率: 133.0002 cm^3
• 极化性: 51.461033 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: 3.96
• LOG S: -5.39
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6