methyl (2S)-1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate

• ChemBase编号: 414595
• 分子式: C21H23F3N2O5
• 平均质量: 440.4129296
• 单一同位素质量: 440.15590651
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCC[C@H]1C(=O)OC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O5/c1-3-25-16(27)11-20(19(25)30,13-6-4-7-14(10-13)21(22,23)24)12-17(28)26-9-5-8-15(26)18(29)31-2/h4,6-7,10,15H,3,5,8-9,11-12H2,1-2H3/t15-,20?/m0/s1
• InChIKey: CREOSONTZRQRJO-OOJLDXBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-L-prolinate

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): 1.704033
• LogD (pH = 7.4): 1.704033
• Log P: 1.704033
• 摩尔折射率: 103.0929 cm^3
• 极化性: 39.187645 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -5.11
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4