3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 426043
• 分子式: C21H23F3N2O2S
• 平均质量: 424.4797296
• 单一同位素质量: 424.14323365
• SMILES: C(c1ccc(cc1)CCNC(=O)CCC1(NC(=O)CC1)Cc1cscc1)(F)(F)F
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cscc1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O2S/c22-21(23,24)17-3-1-15(2-4-17)7-11-25-18(27)5-9-20(10-6-19(28)26-20)13-16-8-12-29-14-16/h1-4,8,12,14H,5-7,9-11,13H2,(H,25,27)(H,26,28)
• InChIKey: IVSROSMURMKSNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.888951
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.508876
• LogD (pH = 7.4): 3.508876
• Log P: 3.5088763
• 摩尔折射率: 105.8903 cm^3
• 极化性: 39.771606 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: -4.49
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8