N-[2-(diethylamino)ethyl]-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-ethylacetamide

• ChemBase编号: 447698
• 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)CC)c1ccccc1)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1)CCN(CC)CC
• InChI: InChI=1S/C26H34N4O3/c1-4-28(5-2)16-17-29(6-3)23(31)18-26(22-10-8-7-9-11-22)19-24(32)30(25(26)33)20-21-12-14-27-15-13-21/h7-15H,4-6,16-20H2,1-3H3
• InChIKey: JMEUGMNYVYKXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4932729
• LogD (pH = 7.4): 0.20181541
• Log P: 1.8236146
• 摩尔折射率: 128.9512 cm^3
• 极化性: 49.92841 Å^3
• 极化表面积: 73.82 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: 3.27
• LOG S: -2.05
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7