(2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 818188
• 分子式: C14H18F3N3O3S
• 平均质量: 365.3712296
• 单一同位素质量: 365.10209711
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C14H18F3N3O3S/c1-2-19-13(21)12-7-10(18)8-20(12)24(22,23)11-5-3-9(4-6-11)14(15,16)17/h3-6,10,12H,2,7-8,18H2,1H3,(H,19,21)/t10-,12+/m1/s1
• InChIKey: UFDQUEWKYIVAQU-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[4-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-{[4-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.288038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4147956
• LogD (pH = 7.4): -1.1917734
• Log P: 0.51917624
• 摩尔折射率: 81.7968 cm^3
• 极化性: 31.772303 Å^3
• 极化表面积: 92.5 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.78
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3