1-ethyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 334530
• 分子式: C27H29F3N2O3
• 平均质量: 486.5259696
• 单一同位素质量: 486.21302746
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCC(c2ccccc2)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(CC1)c1ccccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H29F3N2O3/c1-2-32-24(34)18-26(25(32)35,21-11-6-12-22(16-21)27(28,29)30)17-23(33)31-14-7-10-20(13-15-31)19-8-4-3-5-9-19/h3-6,8-9,11-12,16,20H,2,7,10,13-15,17-18H2,1H3
• InChIKey: GSNLJRWMPARVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]-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): 4.1781597
• LogD (pH = 7.4): 4.1781597
• Log P: 4.1781597
• 摩尔折射率: 126.3395 cm^3
• 极化性: 47.746456 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -7.42
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4