N-benzyl-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-ethylacetamide

• ChemBase编号: 453651
• 分子式: C25H25F3N2O3
• 平均质量: 458.4728096
• 单一同位素质量: 458.18172733
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C25H25F3N2O3/c1-2-29(16-17-7-4-3-5-8-17)21(31)14-24(15-22(32)30(23(24)33)20-11-12-20)18-9-6-10-19(13-18)25(26,27)28/h3-10,13,20H,2,11-12,14-16H2,1H3
• InChIKey: NGCUSIUSSPIKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-ethylacetamide
• IUPAC传统名: N-benzyl-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-ethylacetamide
• 别名: N-benzyl-2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-ethylacetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -6.04
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.6524396
• LogD (pH = 7.4): 3.6524396
• Log P: 3.6524396
• 摩尔折射率: 116.7767 cm^3
• 极化性: 44.091076 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.577631
• 质子受体: 3