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

• ChemBase编号: 563200
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC=C)CC=C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: C=CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F)CC=C
• InChI: InChI=1S/C24H24FN3O3/c1-3-11-27(12-4-2)21(29)14-24(19-8-5-9-20(25)13-19)15-22(30)28(23(24)31)17-18-7-6-10-26-16-18/h3-10,13,16H,1-2,11-12,14-15,17H2
• InChIKey: MLOGSQDMESMCIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.562881
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2679691
• LogD (pH = 7.4): 2.3387458
• Log P: 2.3397477
• 摩尔折射率: 115.2281 cm^3
• 极化性: 43.90626 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: 2.6
• LOG S: -4.15
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 9