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

• ChemBase编号: 379952
• 分子式: C27H32F3N3O3
• 平均质量: 503.5564896
• 单一同位素质量: 503.23957656
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H32F3N3O3/c1-36-26(35)24-17-20(31-25(34)22-9-5-6-10-23(22)27(28,29)30)18-33(24)21-12-15-32(16-13-21)14-11-19-7-3-2-4-8-19/h2-10,20-21,24H,11-18H2,1H3,(H,31,34)/t20-,24-/m0/s1
• InChIKey: QMMQCTBSJKMTTC-RDPSFJRHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32126766
• LogD (pH = 7.4): 1.7954903
• Log P: 3.7680311
• 摩尔折射率: 132.0102 cm^3
• 极化性: 49.980377 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7