1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 538966
• 分子式: C24H24F3N3O3S
• 平均质量: 491.5258696
• 单一同位素质量: 491.1490473
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O3S/c25-24(26,27)16-5-3-4-15(12-16)23(14-20(32)30(22(23)33)17-7-8-17)13-19(31)29-10-2-1-6-18(29)21-28-9-11-34-21/h3-5,9,11-12,17-18H,1-2,6-8,10,13-14H2
• InChIKey: BDUOJWAWZLZVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.577625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0897481
• LogD (pH = 7.4): 3.0899112
• Log P: 3.0899134
• 摩尔折射率: 118.4508 cm^3
• 极化性: 44.981113 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.81
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5