methyl (2S,4R)-1-methyl-4-[4-(trifluoromethyl)benzenesulfonamido]pyrrolidine-2-carboxylate

• ChemBase编号: 734638
• 分子式: C14H17F3N2O4S
• 平均质量: 366.3559896
• 单一同位素质量: 366.08611269
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)C(=O)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S/c1-19-8-10(7-12(19)13(20)23-2)18-24(21,22)11-5-3-9(4-6-11)14(15,16)17/h3-6,10,12,18H,7-8H2,1-2H3/t10-,12+/m1/s1
• InChIKey: VCAINTLTLPNCIK-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[4-(trifluoromethyl)benzenesulfonamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[4-(trifluoromethyl)benzenesulfonamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-({[4-(trifluoromethyl)phenyl]sulfonyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.107988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3412842
• LogD (pH = 7.4): 1.4806154
• Log P: 1.4834812
• 摩尔折射率: 80.271 cm^3
• 极化性: 31.374683 Å^3
• 极化表面积: 75.71 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: 2.69
• LOG S: -3.16
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4