2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 361859
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(c1ccccc1)O)C)c1ccccc1)CC1CCCCC1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C28H34N2O4/c1-29(20-24(31)22-13-7-3-8-14-22)25(32)17-28(23-15-9-4-10-16-23)18-26(33)30(27(28)34)19-21-11-5-2-6-12-21/h3-4,7-10,13-16,21,24,31H,2,5-6,11-12,17-20H2,1H3
• InChIKey: CGFXDXUNHKYAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• 别名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.0931635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4361668
• LogD (pH = 7.4): 3.4361668
• Log P: 3.436167
• 摩尔折射率: 130.5507 cm^3
• 极化性: 51.031746 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.96
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 8