2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]acetamide

• ChemBase编号: 470919
• 分子式: C26H39N3O4
• 平均质量: 457.60556
• 单一同位素质量: 457.29405674
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CCC(N1CCCC1)C)C)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CCC(N1CCCC1)C)C)c1ccccc1C
• InChI: InChI=1S/C26H39N3O4/c1-20-10-5-6-11-22(20)26(19-24(31)29(25(26)32)15-9-17-33-4)18-23(30)27(3)16-12-21(2)28-13-7-8-14-28/h5-6,10-11,21H,7-9,12-19H2,1-4H3
• InChIKey: RSBDKHYYAGBRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[3-(1-pyrrolidinyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.598549
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7461886
• LogD (pH = 7.4): -0.5147608
• Log P: 1.6551279
• 摩尔折射率: 130.025 cm^3
• 极化性: 50.334812 Å^3
• 极化表面积: 70.16 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: 3.07
• LOG S: -2.82
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10