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

• ChemBase编号: 496594
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(=C)C)CC)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)CC(=C)C
• InChI: InChI=1S/C25H29N3O3/c1-5-27(16-18(2)3)22(29)13-25(21-11-7-6-9-19(21)4)14-23(30)28(24(25)31)17-20-10-8-12-26-15-20/h6-12,15H,2,5,13-14,16-17H2,1,3-4H3
• InChIKey: ZMBQCMFGSJHWJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.507608
• LogD (pH = 7.4): 2.5783846
• Log P: 2.5793867
• 摩尔折射率: 119.9208 cm^3
• 极化性: 46.24141 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7