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

• ChemBase编号: 643874
• 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)c2ccc(C(F)(F)F)cc2)C1)C1CCN(CC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-25-9-7-16(8-10-25)26-12-15(11-17(26)19(28)29-2)24-18(27)13-3-5-14(6-4-13)20(21,22)23/h3-6,15-17H,7-12H2,1-2H3,(H,24,27)/t15-,17-/m0/s1
• InChIKey: SAFGUYARXJRRCL-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5665358
• LogD (pH = 7.4): 0.14155746
• Log P: 1.7548969
• 摩尔折射率: 102.6426 cm^3
• 极化性: 38.73855 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: 2.26
• LOG S: -3.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4