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

• ChemBase编号: 400908
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCC(N1CCCC1)C)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(CCC(N1CCCC1)C)C)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H37N3O3/c1-22-11-7-8-14-25(22)29(19-26(33)30(3)18-15-23(2)31-16-9-10-17-31)20-27(34)32(28(29)35)21-24-12-5-4-6-13-24/h4-8,11-14,23H,9-10,15-21H2,1-3H3
• InChIKey: BADYAYTYDMECOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]acetamide
• IUPAC传统名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]acetamide
• 别名: 2-[1-benzyl-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: 18.55813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.034699697
• LogD (pH = 7.4): 1.1967281
• Log P: 3.3666167
• 摩尔折射率: 138.7287 cm^3
• 极化性: 53.70867 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9