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

• ChemBase编号: 749557
• 分子式: C16H21F3N2O3S
• 平均质量: 378.4097496
• 单一同位素质量: 378.1224982
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3S/c1-10(2)14-8-21(9-15(14)20-11(3)22)25(23,24)13-6-4-12(5-7-13)16(17,18)19/h4-7,10,14-15H,8-9H2,1-3H3,(H,20,22)/t14-,15+/m0/s1
• InChIKey: UVNLNCDPECPUJA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3519945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.085453
• LogD (pH = 7.4): 2.085453
• Log P: 2.0854533
• 摩尔折射率: 87.5092 cm^3
• 极化性: 33.865692 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4