2-hydroxy-N-[(3R,4S)-4-propyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 479789
• 分子式: C13H19F3N4O3
• 平均质量: 336.3101696
• 单一同位素质量: 336.14092515
• SMILES: c1(nc(on1)CN1C[C@H](NC(=O)CO)[C@H](C1)CCC)C(F)(F)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CO)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O3/c1-2-3-8-4-20(5-9(8)17-10(22)7-21)6-11-18-12(19-23-11)13(14,15)16/h8-9,21H,2-7H2,1H3,(H,17,22)/t8-,9-/m0/s1
• InChIKey: ICRCWDBICUMHOR-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-4-propyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-4-propyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: 2-hydroxy-N-((3R*,4S*)-4-propyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.056581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51670074
• LogD (pH = 7.4): 1.0147724
• Log P: 1.026862
• 摩尔折射率: 75.4592 cm^3
• 极化性: 27.924364 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.73
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7