methyl (2S,4R)-1-(3-phenylpropyl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 681751
• 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(C(F)(F)F)cccc2)C1)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O3/c1-31-22(30)20-14-17(15-28(20)13-7-10-16-8-3-2-4-9-16)27-21(29)18-11-5-6-12-19(18)23(24,25)26/h2-6,8-9,11-12,17,20H,7,10,13-15H2,1H3,(H,27,29)/t17-,20+/m1/s1
• InChIKey: CNLGBVYPXQXPNC-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(3-phenylpropyl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(3-phenylpropyl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3-phenylpropyl)-4-{[2-(trifluoromethyl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.256127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.270429
• LogD (pH = 7.4): 4.1478825
• Log P: 4.185794
• 摩尔折射率: 111.1601 cm^3
• 极化性: 41.85317 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7