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

• ChemBase编号: 344543
• 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(Cc1cc(OC)ccc1)C)c1ccccc1)CC1CCCCC1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C28H34N2O4/c1-29(19-22-12-9-15-24(16-22)34-2)25(31)17-28(23-13-7-4-8-14-23)18-26(32)30(27(28)33)20-21-10-5-3-6-11-21/h4,7-9,12-16,21H,3,5-6,10-11,17-20H2,1-2H3
• InChIKey: SQOPGRXDKHQHON-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-[(3-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(3-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.605452
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9088306
• LogD (pH = 7.4): 3.9088306
• Log P: 3.9088306
• 摩尔折射率: 131.0514 cm^3
• 极化性: 51.089687 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.79
• LOG S: -5.41
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7