methyl (2S,4S)-1-(1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 504446
• 分子式: C20H26F3N3O3
• 平均质量: 413.4339496
• 单一同位素质量: 413.19262637
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)C1CCN(CC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-25-9-7-14(8-10-25)26-12-13(11-17(26)19(28)29-2)24-18(27)15-5-3-4-6-16(15)20(21,22)23/h3-6,13-14,17H,7-12H2,1-2H3,(H,24,27)/t13-,17-/m0/s1
• InChIKey: XFEBFMSZOIVNQW-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5501385
• LogD (pH = 7.4): 0.14231512
• Log P: 1.7548969
• 摩尔折射率: 102.6426 cm^3
• 极化性: 38.73981 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4