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

• ChemBase编号: 402584
• 分子式: C21H28F3N3O3
• 平均质量: 427.4605296
• 单一同位素质量: 427.20827643
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O3/c1-3-26-10-8-17(9-11-26)27-13-16(12-18(27)20(29)30-2)25-19(28)14-4-6-15(7-5-14)21(22,23)24/h4-7,16-18H,3,8-13H2,1-2H3,(H,25,28)/t16-,18+/m1/s1
• InChIKey: ZIBUIORNDSFJEV-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3015702
• LogD (pH = 7.4): 0.24951124
• Log P: 2.1117048
• 摩尔折射率: 107.3912 cm^3
• 极化性: 40.55877 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4