N-[2-(diethylamino)ethyl]-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 532485
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCN(CC)CC)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCN(CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C)C)CC
• InChI: InChI=1S/C26H34N4O3/c1-5-29(6-2)16-15-28(4)23(31)17-26(22-10-8-7-9-20(22)3)18-24(32)30(25(26)33)19-21-11-13-27-14-12-21/h7-14H,5-6,15-19H2,1-4H3
• InChIKey: KPUXWHYOIIBIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-[2-(diethylamino)ethyl]-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.558115
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3368989
• LogD (pH = 7.4): 0.3579593
• Log P: 1.980228
• 摩尔折射率: 129.2438 cm^3
• 极化性: 49.851334 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -1.64
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7