N-[(3S,4R)-4-(propan-2-yl)-1-{2-[4-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 313921
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)Cc2ccc(C(F)(F)F)cc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-11(2)15-9-23(10-16(15)22-12(3)24)17(25)8-13-4-6-14(7-5-13)18(19,20)21/h4-7,11,15-16H,8-10H2,1-3H3,(H,22,24)/t15-,16+/m0/s1
• InChIKey: PMBSPPKOYKSKAB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.600074
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3102279
• LogD (pH = 7.4): 2.310228
• Log P: 2.310228
• 摩尔折射率: 88.4811 cm^3
• 极化性: 33.36078 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5