1-ethyl-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 675007
• 分子式: C26H28F3N3O3
• 平均质量: 487.5140296
• 单一同位素质量: 487.20827643
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1[C@H](CN(CC1)C)c1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C[C@@H]1c1ccccc1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O3/c1-3-31-22(33)15-25(24(31)35,19-10-7-11-20(14-19)26(27,28)29)16-23(34)32-13-12-30(2)17-21(32)18-8-5-4-6-9-18/h4-11,14,21H,3,12-13,15-17H2,1-2H3/t21-,25?/m1/s1
• InChIKey: SWJWVEUEKWIXDY-JGKWMGOWSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{2-[(2S)-4-methyl-2-phenyl-1-piperazinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.609655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.565274
• LogD (pH = 7.4): 2.9424658
• Log P: 3.0937617
• 摩尔折射率: 125.2858 cm^3
• 极化性: 47.44578 Å^3
• 极化表面积: 60.93 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: 3.99
• LOG S: -4.36
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4