2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase编号: 540119
• 分子式: C27H26FN3O3
• 平均质量: 459.5120432
• 单一同位素质量: 459.19581993
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1ccccc1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CCc2ccccc2)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C27H26FN3O3/c1-30(14-12-20-7-3-2-4-8-20)24(32)16-27(22-10-5-11-23(28)15-22)17-25(33)31(26(27)34)19-21-9-6-13-29-18-21/h2-11,13,15,18H,12,14,16-17,19H2,1H3
• InChIKey: WBSXXUSHBXVDLY-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-methyl-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.562899
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.818604
• LogD (pH = 7.4): 2.8893805
• Log P: 2.8903825
• 摩尔折射率: 126.2703 cm^3
• 极化性: 48.449158 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: 3.15
• LOG S: -5.53
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8