methyl (2S,4R)-1-(propan-2-yl)-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase编号: 347622
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(C)C)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O3/c1-14(2)28-13-17(12-20(28)22(30)31-3)27-21(29)19-7-5-4-6-18(19)15-8-10-16(11-9-15)23(24,25)26/h4-11,14,17,20H,12-13H2,1-3H3,(H,27,29)/t17-,20+/m1/s1
• InChIKey: SCNRJYNNDWVTAD-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(propan-2-yl)-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-isopropyl-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-isopropyl-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.544513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1456943
• LogD (pH = 7.4): 4.101619
• Log P: 4.148699
• 摩尔折射率: 111.4951 cm^3
• 极化性: 43.20794 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.84
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4