3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 378816
• 分子式: C21H23F3N2O2S
• 平均质量: 424.4797296
• 单一同位素质量: 424.14323365
• SMILES: C(c1c(CCNC(=O)CCC2(NC(=O)CC2)Cc2sccc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O2S/c22-21(23,24)17-6-2-1-4-15(17)9-12-25-18(27)7-10-20(11-8-19(28)26-20)14-16-5-3-13-29-16/h1-6,13H,7-12,14H2,(H,25,27)(H,26,28)
• InChIKey: RCSOWHFCBVWEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.804279
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6413155
• LogD (pH = 7.4): 3.6413155
• Log P: 3.6413157
• 摩尔折射率: 105.7848 cm^3
• 极化性: 39.77306 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.26
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8