N-benzyl-N-(cyclopropylmethyl)-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 411012
• 分子式: C26H27F3N2O3
• 平均质量: 472.4993896
• 单一同位素质量: 472.19737739
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CC1CC1)Cc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccc1)CC1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H27F3N2O3/c1-2-31-23(33)15-25(24(31)34,20-9-6-10-21(13-20)26(27,28)29)14-22(32)30(17-19-11-12-19)16-18-7-4-3-5-8-18/h3-10,13,19H,2,11-12,14-17H2,1H3
• InChIKey: JTVMVFHJFLIUMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.967452
• LogD (pH = 7.4): 3.9674523
• Log P: 3.9674523
• 摩尔折射率: 121.5075 cm^3
• 极化性: 45.91728 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.609661

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.99
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7