N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 389251
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)C)C[C@H](NC(=O)Cc2c(C(F)(F)F)cccc2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1ccccc1C(F)(F)F)C(=O)C
• InChI: InChI=1S/C18H23F3N2O2/c1-3-6-14-10-23(12(2)24)11-16(14)22-17(25)9-13-7-4-5-8-15(13)18(19,20)21/h4-5,7-8,14,16H,3,6,9-11H2,1-2H3,(H,22,25)/t14-,16-/m0/s1
• InChIKey: RQOQFOXJHLRPLA-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-2-[2-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.019757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4677775
• LogD (pH = 7.4): 2.4677775
• Log P: 2.4677777
• 摩尔折射率: 88.5335 cm^3
• 极化性: 33.360786 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6