N-(dicyclopropylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 329609
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(C(C1CC1)C1CC1)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(C(C1CC1)C1CC1)C)c1ccccc1OC
• InChI: InChI=1S/C25H34N2O5/c1-26(23(17-9-10-17)18-11-12-18)21(28)15-25(19-7-4-5-8-20(19)32-3)16-22(29)27(24(25)30)13-6-14-31-2/h4-5,7-8,17-18,23H,6,9-16H2,1-3H3
• InChIKey: OGFVQSCZUOUMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(dicyclopropylmethyl)-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7039793
• LogD (pH = 7.4): 1.7039801
• Log P: 1.7039801
• 摩尔折射率: 120.1569 cm^3
• 极化性: 47.01067 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9