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

• ChemBase编号: 494579
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCN(CC)CC)CC)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C)CCN(CC)CC
• InChI: InChI=1S/C27H36N4O3/c1-5-29(6-2)16-17-30(7-3)24(32)18-27(23-11-9-8-10-21(23)4)19-25(33)31(26(27)34)20-22-12-14-28-15-13-22/h8-15H,5-7,16-20H2,1-4H3
• InChIKey: RZVNOKXHXCNNPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9798515
• LogD (pH = 7.4): 0.7152368
• Log P: 2.337036
• 摩尔折射率: 133.9924 cm^3
• 极化性: 51.692886 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: 3.72
• LOG S: -2.19
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7