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

• ChemBase编号: 476291
• 分子式: C24H27F3N2O3
• 平均质量: 448.4779896
• 单一同位素质量: 448.19737739
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(C1CC1)C1CC1)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O3/c1-28(21(14-5-6-14)15-7-8-15)19(30)12-23(13-20(31)29(22(23)32)18-9-10-18)16-3-2-4-17(11-16)24(25,26)27/h2-4,11,14-15,18,21H,5-10,12-13H2,1H3
• InChIKey: CFAIWUJQBSOZDA-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-(dicyclopropylmethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-(dicyclopropylmethyl)-N-methylacetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-(dicyclopropylmethyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• Log P: 3.37
• LOG S: -5.97
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 110.9697 cm^3
• 极化性: 42.316677 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: 18.577639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1920793
• LogD (pH = 7.4): 3.19208
• Log P: 3.19208