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

• ChemBase编号: 644042
• 分子式: C12H19F3N4O3S
• 平均质量: 356.3644696
• 单一同位素质量: 356.11299615
• SMILES: c1(nc(on1)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C)C(F)(F)F
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1onc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H19F3N4O3S/c1-7(2)8-4-19(5-9(8)18-23(3,20)21)6-10-16-11(17-22-10)12(13,14)15/h7-9,18H,4-6H2,1-3H3/t8-,9+/m0/s1
• InChIKey: ORWWNLHYADXIKY-DTWKUNHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.450757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9299989
• LogD (pH = 7.4): 1.3366611
• Log P: 1.3457578
• 摩尔折射率: 77.3056 cm^3
• 极化性: 29.584927 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.07
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5