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

• ChemBase编号: 727145
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(nc(on1)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)C(F)(F)F
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-10-3-5-12(6-4-10)13-7-24(8-14(13)21-11(2)25)9-15-22-16(23-26-15)17(18,19)20/h3-6,13-14H,7-9H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
• InChIKey: IGWJYADVLJRIIU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9513526
• LogD (pH = 7.4): 2.6246972
• Log P: 2.645787
• 摩尔折射率: 89.6912 cm^3
• 极化性: 32.897827 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5