2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 475506
• 分子式: C24H24F3N3O3
• 平均质量: 459.4608696
• 单一同位素质量: 459.1769763
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccncc1)CC)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C24H24F3N3O3/c1-2-29(15-16-8-10-28-11-9-16)20(31)13-23(14-21(32)30(22(23)33)19-6-7-19)17-4-3-5-18(12-17)24(25,26)27/h3-5,8-12,19H,2,6-7,13-15H2,1H3
• InChIKey: WDKKGSZCTMRIDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.577631
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3251631
• LogD (pH = 7.4): 2.4331474
• Log P: 2.4347672
• 摩尔折射率: 114.6198 cm^3
• 极化性: 43.24686 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: 2.4
• LOG S: -5.13
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6