2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 369155
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC=C)CC=C)c1ccccc1)Cc1cnccc1
• Canonical SMILES: C=CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1)CC=C
• InChI: InChI=1S/C24H25N3O3/c1-3-13-26(14-4-2)21(28)15-24(20-10-6-5-7-11-20)16-22(29)27(23(24)30)18-19-9-8-12-25-17-19/h3-12,17H,1-2,13-16,18H2
• InChIKey: CJFDSHICGQSMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[2,5-dioxo-3-phenyl-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.566189
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1252673
• LogD (pH = 7.4): 2.1960437
• Log P: 2.1970458
• 摩尔折射率: 115.0117 cm^3
• 极化性: 44.235588 Å^3
• 极化表面积: 70.58 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: 2.46
• LOG S: -3.66
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 9