N-[(3S,4R)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 642702
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: N1(c2nc(C(F)(F)F)ccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-3-5-11-8-21(9-12(11)19-10(2)22)14-7-4-6-13(20-14)15(16,17)18/h4,6-7,11-12H,3,5,8-9H2,1-2H3,(H,19,22)/t11-,12-/m1/s1
• InChIKey: ZRCSWOKBCXEYME-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-propyl-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.915161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0595093
• LogD (pH = 7.4): 3.0602891
• Log P: 3.0602992
• 摩尔折射率: 77.8235 cm^3
• 极化性: 28.752537 Å^3
• 极化表面积: 45.23 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: 3.78
• LOG S: -4.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5