1-cyclopropyl-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 462341
• 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)N1CCC(CC1)COC)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O4/c1-32-14-15-7-9-27(10-8-15)19(29)12-22(13-20(30)28(21(22)31)18-5-6-18)16-3-2-4-17(11-16)23(24,25)26/h2-4,11,15,18H,5-10,12-14H2,1H3
• InChIKey: VTLWQRSSNPZSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-{2-[4-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

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): 1.9929452
• LogD (pH = 7.4): 1.9929453
• Log P: 1.9929453
• 摩尔折射率: 110.709 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -5.67
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5