N-[(3S,4R)-4-(propan-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 640962
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-9(2)12-7-21(8-13(12)20-10(3)22)14-5-4-11(6-19-14)15(16,17)18/h4-6,9,12-13H,7-8H2,1-3H3,(H,20,22)/t12-,13+/m0/s1
• InChIKey: JKUYPFWALLNABL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.895043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.330083
• LogD (pH = 7.4): 2.5139174
• Log P: 2.5168993
• 摩尔折射率: 78.1431 cm^3
• 极化性: 28.74936 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4