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

• ChemBase编号: 390876
• 分子式: C23H27F3N2O4
• 平均质量: 452.4666896
• 单一同位素质量: 452.19229201
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)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)CC1CCCO1
• InChI: InChI=1S/C23H27F3N2O4/c1-2-27(14-18-7-4-10-32-18)19(29)12-22(13-20(30)28(21(22)31)17-8-9-17)15-5-3-6-16(11-15)23(24,25)26/h3,5-6,11,17-18H,2,4,7-10,12-14H2,1H3
• InChIKey: KCBSDAIOIPSCGI-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-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-ethyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3465552
• LogD (pH = 7.4): 2.3465555
• Log P: 2.3465555
• 摩尔折射率: 110.4188 cm^3
• 极化性: 41.954357 Å^3
• 极化表面积: 66.92 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: 3.13
• LOG S: -5.55
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6