3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 403208
• 分子式: C24H29F3N2O3
• 平均质量: 450.4938696
• 单一同位素质量: 450.21302746
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C[C@H]2[C@H](CC1)CCCC2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CC[C@H]2[C@H](C1)CCCC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O3/c1-2-29-21(31)14-23(22(29)32,18-8-5-9-19(12-18)24(25,26)27)13-20(30)28-11-10-16-6-3-4-7-17(16)15-28/h5,8-9,12,16-17H,2-4,6-7,10-11,13-15H2,1H3/t16-,17-,23?/m0/s1
• InChIKey: ZQWYOFVRJQZFIC-UYHNVOLQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl}-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.609669
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.390171
• LogD (pH = 7.4): 3.3901713
• Log P: 3.3901713
• 摩尔折射率: 113.5149 cm^3
• 极化性: 43.022465 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.55
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3