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

• ChemBase编号: 847068
• 分子式: C20H21F3N2O3S
• 平均质量: 426.4525496
• 单一同位素质量: 426.1224982
• SMILES: C(Oc1c(CNC(=O)CCC2(NC(=O)CC2)Cc2sccc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1OC(F)(F)F)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C20H21F3N2O3S/c21-20(22,23)28-16-6-2-1-4-14(16)13-24-17(26)7-9-19(10-8-18(27)25-19)12-15-5-3-11-29-15/h1-6,11H,7-10,12-13H2,(H,24,26)(H,25,27)
• InChIKey: XOBDDCBDENFYPF-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-(trifluoromethoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-{[2-(trifluoromethoxy)phenyl]methyl}propanamide
• 别名: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-[2-(trifluoromethoxy)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.598869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9059174
• LogD (pH = 7.4): 3.9059174
• Log P: 3.9059176
• 摩尔折射率: 98.1264 cm^3
• 极化性: 38.711197 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.09
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8